Molecule SMILES: CC12CCC(C=C1)C2=O
Rotational constants A, B, C (GHz): 2.25821, 1.8628, 1.66132
Dipole moment mu (Debye): 2.6544
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 960.8889
Zero-point vibrational energy (Hartree): 0.160587
Internal energy at 0 K (Hartree): -385.924264
Internal energy at 298.15 K (Hartree): -385.916472
Enthalpy at 298.15 K (Hartree): -385.915528
Free energy at 298.15 K (Hartree): -385.956113
Heat capacity at 298.15 K (cal/mol K): 30.993
Atomization energy at 0 K (kcal/mol): -1934.4715675111
Atomization energy at 298.15 K (kcal/mol): -1946.4695395911
Atomization enthalpy at 298.15 K (kcal/mol): -1957.138447609
Atomization free energy at 298.15 K (kcal/mol): -1805.2022034751