Molecule SMILES: CC1C2C3CC3(C=O)C12
Rotational constants A, B, C (GHz): 2.70918, 1.53055, 1.18394
Dipole moment mu (Debye): 3.0368
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1089.4952
Zero-point vibrational energy (Hartree): 0.158992
Internal energy at 0 K (Hartree): -385.860586
Internal energy at 298.15 K (Hartree): -385.852412
Enthalpy at 298.15 K (Hartree): -385.851467
Free energy at 298.15 K (Hartree): -385.893211
Heat capacity at 298.15 K (cal/mol K): 31.572
Atomization energy at 0 K (kcal/mol): -1894.5130494091
Atomization energy at 298.15 K (kcal/mol): -1906.2713130511
Atomization enthalpy at 298.15 K (kcal/mol): -1916.93959356
Atomization free energy at 298.15 K (kcal/mol): -1765.7306323571