Molecule SMILES: CC12CCC1(CC2)C=O
Rotational constants A, B, C (GHz): 2.23, 1.47255, 1.41965
Dipole moment mu (Debye): 2.8151
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1097.3322
Zero-point vibrational energy (Hartree): 0.181471
Internal energy at 0 K (Hartree): -387.086319
Internal energy at 298.15 K (Hartree): -387.077277
Enthalpy at 298.15 K (Hartree): -387.076333
Free energy at 298.15 K (Hartree): -387.120784
Heat capacity at 298.15 K (cal/mol K): 34.132
Atomization energy at 0 K (kcal/mol): -2035.8199185921
Atomization energy at 298.15 K (kcal/mol): -2048.8106099101
Atomization enthalpy at 298.15 K (kcal/mol): -2060.665509938
Atomization free energy at 298.15 K (kcal/mol): -1894.8211563281