Molecule SMILES: CC12CC=CC1C2C=O
Rotational constants A, B, C (GHz): 2.26971, 1.49808, 1.17621
Dipole moment mu (Debye): 3.4567
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1131.7491
Zero-point vibrational energy (Hartree): 0.158948
Internal energy at 0 K (Hartree): -385.902671
Internal energy at 298.15 K (Hartree): -385.894323
Enthalpy at 298.15 K (Hartree): -385.893379
Free energy at 298.15 K (Hartree): -385.935481
Heat capacity at 298.15 K (cal/mol K): 32.092
Atomization energy at 0 K (kcal/mol): -1920.9217656741
Atomization energy at 298.15 K (kcal/mol): -1932.5708427501
Atomization enthalpy at 298.15 K (kcal/mol): -1943.239750768
Atomization free energy at 298.15 K (kcal/mol): -1792.2554377871