Molecule SMILES: CC12CC=CC1C2O
Rotational constants A, B, C (GHz): 2.72929, 2.2902, 1.79467
Dipole moment mu (Debye): 1.5185
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 837.004
Zero-point vibrational energy (Hartree): 0.154043
Internal energy at 0 K (Hartree): -347.80131
Internal energy at 298.15 K (Hartree): -347.793827
Enthalpy at 298.15 K (Hartree): -347.792883
Free energy at 298.15 K (Hartree): -347.832383
Heat capacity at 298.15 K (cal/mol K): 29.643
Atomization energy at 0 K (kcal/mol): -1761.1648768731
Atomization energy at 298.15 K (kcal/mol): -1772.4675689811
Atomization enthalpy at 298.15 K (kcal/mol): -1782.544108503
Atomization free energy at 298.15 K (kcal/mol): -1640.5356842581