Molecule SMILES: CC(=O)C12C3C4C3C1C24
Rotational constants A, B, C (GHz): 3.80156, 1.4027, 1.20766
Dipole moment mu (Debye): 3.0546
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1045.6923
Zero-point vibrational energy (Hartree): 0.134281
Internal energy at 0 K (Hartree): -384.601246
Internal energy at 298.15 K (Hartree): -384.593522
Enthalpy at 298.15 K (Hartree): -384.592577
Free energy at 298.15 K (Hartree): -384.633943
Heat capacity at 298.15 K (cal/mol K): 29.552
Atomization energy at 0 K (kcal/mol): -1732.1174852631
Atomization energy at 298.15 K (kcal/mol): -1742.381022467
Atomization enthalpy at 298.15 K (kcal/mol): -1751.863310966
Atomization free energy at 298.15 K (kcal/mol): -1616.751210631