Molecule SMILES: CC1(COCO1)C=O
Rotational constants A, B, C (GHz): 3.15806, 1.85666, 1.58966
Dipole moment mu (Debye): 2.327
Isotropic polarizability alpha (Bohr^3): 60.47
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 863.2875
Zero-point vibrational energy (Hartree): 0.128941
Internal energy at 0 K (Hartree): -420.884193
Internal energy at 298.15 K (Hartree): -420.876207
Enthalpy at 298.15 K (Hartree): -420.875263
Free energy at 298.15 K (Hartree): -420.917078
Heat capacity at 298.15 K (cal/mol K): 28.193
Atomization energy at 0 K (kcal/mol): -1540.165619708
Atomization energy at 298.15 K (kcal/mol): -1549.374314283
Atomization enthalpy at 298.15 K (kcal/mol): -1558.264861795
Atomization free energy at 298.15 K (kcal/mol): -1433.532387829