Molecule SMILES: CC1CC(O)C1=O
Rotational constants A, B, C (GHz): 4.43937, 2.22385, 1.65766
Dipole moment mu (Debye): 2.2941
Isotropic polarizability alpha (Bohr^3): 57.51
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 759.9654
Zero-point vibrational energy (Hartree): 0.123533
Internal energy at 0 K (Hartree): -345.66052
Internal energy at 298.15 K (Hartree): -345.652979
Enthalpy at 298.15 K (Hartree): -345.652035
Free energy at 298.15 K (Hartree): -345.692086
Heat capacity at 298.15 K (cal/mol K): 26.779
Atomization energy at 0 K (kcal/mol): -1440.3327028621
Atomization energy at 298.15 K (kcal/mol): -1448.9320861981
Atomization enthalpy at 298.15 K (kcal/mol): -1457.230265214
Atomization free energy at 298.15 K (kcal/mol): -1342.2549286891