Molecule SMILES: CC12CCC3C1C2C3=O
Rotational constants A, B, C (GHz): 2.8521, 1.62255, 1.30791
Dipole moment mu (Debye): 3.6452
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1031.5892
Zero-point vibrational energy (Hartree): 0.160503
Internal energy at 0 K (Hartree): -385.9037
Internal energy at 298.15 K (Hartree): -385.896118
Enthalpy at 298.15 K (Hartree): -385.895174
Free energy at 298.15 K (Hartree): -385.935436
Heat capacity at 298.15 K (cal/mol K): 30.422
Atomization energy at 0 K (kcal/mol): -1921.5674724351
Atomization energy at 298.15 K (kcal/mol): -1933.6972214051
Atomization enthalpy at 298.15 K (kcal/mol): -1944.366129423
Atomization free energy at 298.15 K (kcal/mol): -1792.2271998821