Molecule SMILES: O=CC12CC3CC1C2C3
Rotational constants A, B, C (GHz): 3.47273, 1.37646, 1.32662
Dipole moment mu (Debye): 3.4104
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1034.97
Zero-point vibrational energy (Hartree): 0.162234
Internal energy at 0 K (Hartree): -385.922963
Internal energy at 298.15 K (Hartree): -385.916026
Enthalpy at 298.15 K (Hartree): -385.915082
Free energy at 298.15 K (Hartree): -385.954275
Heat capacity at 298.15 K (cal/mol K): 28.399
Atomization energy at 0 K (kcal/mol): -1933.655178302
Atomization energy at 298.15 K (kcal/mol): -1946.189670577
Atomization enthalpy at 298.15 K (kcal/mol): -1956.858578595
Atomization free energy at 298.15 K (kcal/mol): -1804.048841933