Molecule SMILES: CC1=C(CC2CC12)C=O
Rotational constants A, B, C (GHz): 2.57349, 1.42735, 1.00069
Dipole moment mu (Debye): 3.9714
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1201.6185
Zero-point vibrational energy (Hartree): 0.159332
Internal energy at 0 K (Hartree): -385.915451
Internal energy at 298.15 K (Hartree): -385.907071
Enthalpy at 298.15 K (Hartree): -385.906126
Free energy at 298.15 K (Hartree): -385.94836
Heat capacity at 298.15 K (cal/mol K): 31.92
Atomization energy at 0 K (kcal/mol): -1928.9413306941
Atomization energy at 298.15 K (kcal/mol): -1940.5703274821
Atomization enthalpy at 298.15 K (kcal/mol): -1951.238607991
Atomization free energy at 298.15 K (kcal/mol): -1800.3371261981