Molecule SMILES: CC1=C(COC1)C=O
Rotational constants A, B, C (GHz): 3.0104, 1.82786, 1.16194
Dipole moment mu (Debye): 3.8197
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 994.4554
Zero-point vibrational energy (Hartree): 0.129349
Internal energy at 0 K (Hartree): -383.761806
Internal energy at 298.15 K (Hartree): -383.753708
Enthalpy at 298.15 K (Hartree): -383.752764
Free energy at 298.15 K (Hartree): -383.794802
Heat capacity at 298.15 K (cal/mol K): 28.111
Atomization energy at 0 K (kcal/mol): -1600.042528488
Atomization energy at 298.15 K (kcal/mol): -1609.1815695641
Atomization enthalpy at 298.15 K (kcal/mol): -1618.072117076
Atomization free energy at 298.15 K (kcal/mol): -1493.73497378