Molecule SMILES: CC(=O)C12CC3CC1C23
Rotational constants A, B, C (GHz): 3.54725, 1.35138, 1.13506
Dipole moment mu (Debye): 2.7855
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1118.9641
Zero-point vibrational energy (Hartree): 0.159077
Internal energy at 0 K (Hartree): -385.865695
Internal energy at 298.15 K (Hartree): -385.857644
Enthalpy at 298.15 K (Hartree): -385.8567
Free energy at 298.15 K (Hartree): -385.898712
Heat capacity at 298.15 K (cal/mol K): 31.005
Atomization energy at 0 K (kcal/mol): -1897.7189928901
Atomization energy at 298.15 K (kcal/mol): -1909.554440139
Atomization enthalpy at 298.15 K (kcal/mol): -1920.223348157
Atomization free energy at 298.15 K (kcal/mol): -1769.182559366