Molecule SMILES: CC1=CCOC(=O)CC1
Rotational constants A, B, C (GHz): 2.95599, 1.24601, 0.98338
Dipole moment mu (Debye): 4.6552
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1233.5535
Zero-point vibrational energy (Hartree): 0.159686
Internal energy at 0 K (Hartree): -423.066517
Internal energy at 298.15 K (Hartree): -423.057923
Enthalpy at 298.15 K (Hartree): -423.056979
Free energy at 298.15 K (Hartree): -423.100106
Heat capacity at 298.15 K (cal/mol K): 32.31
Atomization energy at 0 K (kcal/mol): -1887.060752525
Atomization energy at 298.15 K (kcal/mol): -1898.5548348781
Atomization enthalpy at 298.15 K (kcal/mol): -1909.2237428961
Atomization free energy at 298.15 K (kcal/mol): -1758.627230477