Molecule SMILES: CC1OC(C2CC2)C1=O
Rotational constants A, B, C (GHz): 3.04541, 1.10181, 0.9167
Dipole moment mu (Debye): 1.0237
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1332.4516
Zero-point vibrational energy (Hartree): 0.157491
Internal energy at 0 K (Hartree): -423.01457
Internal energy at 298.15 K (Hartree): -423.00552
Enthalpy at 298.15 K (Hartree): -423.004576
Free energy at 298.15 K (Hartree): -423.049152
Heat capacity at 298.15 K (cal/mol K): 32.975
Atomization energy at 0 K (kcal/mol): -1854.4635425021
Atomization energy at 298.15 K (kcal/mol): -1865.6714807511
Atomization enthalpy at 298.15 K (kcal/mol): -1876.340388769
Atomization free energy at 298.15 K (kcal/mol): -1726.653136891