Molecule SMILES: CC1C2CC3C2C(=O)C13
Rotational constants A, B, C (GHz): 2.92108, 1.65858, 1.32273
Dipole moment mu (Debye): 3.2315
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1012.5364
Zero-point vibrational energy (Hartree): 0.161264
Internal energy at 0 K (Hartree): -385.876354
Internal energy at 298.15 K (Hartree): -385.869179
Enthalpy at 298.15 K (Hartree): -385.868234
Free energy at 298.15 K (Hartree): -385.907719
Heat capacity at 298.15 K (cal/mol K): 29.285
Atomization energy at 0 K (kcal/mol): -1904.4076113211
Atomization energy at 298.15 K (kcal/mol): -1916.7927564541
Atomization enthalpy at 298.15 K (kcal/mol): -1927.461036963
Atomization free energy at 298.15 K (kcal/mol): -1774.8345329291