Molecule SMILES: CC12C3CC1C(C=O)C23
Rotational constants A, B, C (GHz): 2.94044, 1.32763, 1.11409
Dipole moment mu (Debye): 3.4206
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1147.4441
Zero-point vibrational energy (Hartree): 0.159109
Internal energy at 0 K (Hartree): -385.853985
Internal energy at 298.15 K (Hartree): -385.845952
Enthalpy at 298.15 K (Hartree): -385.845008
Free energy at 298.15 K (Hartree): -385.886632
Heat capacity at 298.15 K (cal/mol K): 30.978
Atomization energy at 0 K (kcal/mol): -1890.3708625001
Atomization energy at 298.15 K (kcal/mol): -1902.2176049111
Atomization enthalpy at 298.15 K (kcal/mol): -1912.886512929
Atomization free energy at 298.15 K (kcal/mol): -1761.6022506461