Molecule SMILES: CC12CC=CC1C2CO
Rotational constants A, B, C (GHz): 2.32264, 1.42126, 1.13252
Dipole moment mu (Debye): 1.7493
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1187.9217
Zero-point vibrational energy (Hartree): 0.182863
Internal energy at 0 K (Hartree): -387.086147
Internal energy at 298.15 K (Hartree): -387.077252
Enthalpy at 298.15 K (Hartree): -387.076308
Free energy at 298.15 K (Hartree): -387.119519
Heat capacity at 298.15 K (cal/mol K): 34.503
Atomization energy at 0 K (kcal/mol): -2035.711987044
Atomization energy at 298.15 K (kcal/mol): -2048.7949221851
Atomization enthalpy at 298.15 K (kcal/mol): -2060.649822213
Atomization free energy at 298.15 K (kcal/mol): -1894.0273574431