Molecule SMILES: CC1=C(COC(=O)C1)C
Rotational constants A, B, C (GHz): 2.6609, 1.34776, 0.93629
Dipole moment mu (Debye): 4.6755
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1257.8453
Zero-point vibrational energy (Hartree): 0.158239
Internal energy at 0 K (Hartree): -423.082878
Internal energy at 298.15 K (Hartree): -423.073587
Enthalpy at 298.15 K (Hartree): -423.072643
Free energy at 298.15 K (Hartree): -423.117573
Heat capacity at 298.15 K (cal/mol K): 33.553
Atomization energy at 0 K (kcal/mol): -1897.3274272741
Atomization energy at 298.15 K (kcal/mol): -1908.3841358541
Atomization enthalpy at 298.15 K (kcal/mol): -1919.0530438721
Atomization free energy at 298.15 K (kcal/mol): -1769.5879301801