Molecule SMILES: CC1C2CC=CC(=O)C12
Rotational constants A, B, C (GHz): 2.18454, 1.73822, 1.33509
Dipole moment mu (Debye): 3.905
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1051.6341
Zero-point vibrational energy (Hartree): 0.160778
Internal energy at 0 K (Hartree): -385.919198
Internal energy at 298.15 K (Hartree): -385.911178
Enthalpy at 298.15 K (Hartree): -385.910234
Free energy at 298.15 K (Hartree): -385.95164
Heat capacity at 298.15 K (cal/mol K): 31.178
Atomization energy at 0 K (kcal/mol): -1931.2926069171
Atomization energy at 298.15 K (kcal/mol): -1943.1475069451
Atomization enthalpy at 298.15 K (kcal/mol): -1953.816414963
Atomization free energy at 298.15 K (kcal/mol): -1802.3953557181