Molecule SMILES: CC12CC1C=CC2O
Rotational constants A, B, C (GHz): 2.62503, 2.46288, 1.6641
Dipole moment mu (Debye): 1.6235
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 849.0103
Zero-point vibrational energy (Hartree): 0.154178
Internal energy at 0 K (Hartree): -347.800457
Internal energy at 298.15 K (Hartree): -347.792907
Enthalpy at 298.15 K (Hartree): -347.791963
Free energy at 298.15 K (Hartree): -347.831686
Heat capacity at 298.15 K (cal/mol K): 29.782
Atomization energy at 0 K (kcal/mol): -1760.629611696
Atomization energy at 298.15 K (kcal/mol): -1771.8902607011
Atomization enthalpy at 298.15 K (kcal/mol): -1781.966800223
Atomization free energy at 298.15 K (kcal/mol): -1640.0983104851