Molecule SMILES: CC1COC1CC=O
Rotational constants A, B, C (GHz): 4.13121, 1.18874, 0.9964
Dipole moment mu (Debye): 3.7574
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1173.875
Zero-point vibrational energy (Hartree): 0.151962
Internal energy at 0 K (Hartree): -384.931094
Internal energy at 298.15 K (Hartree): -384.922303
Enthalpy at 298.15 K (Hartree): -384.921359
Free energy at 298.15 K (Hartree): -384.966764
Heat capacity at 298.15 K (cal/mol K): 30.154
Atomization energy at 0 K (kcal/mol): -1705.929652166
Atomization energy at 298.15 K (kcal/mol): -1716.410934993
Atomization enthalpy at 298.15 K (kcal/mol): -1726.487474515
Atomization free energy at 298.15 K (kcal/mol): -1587.929094752