Molecule SMILES: CC1C2(O)CC=CC12O
Rotational constants A, B, C (GHz): 1.88871, 1.69401, 1.65491
Dipole moment mu (Debye): 2.0247
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1021.193
Zero-point vibrational energy (Hartree): 0.157807
Internal energy at 0 K (Hartree): -423.015797
Internal energy at 298.15 K (Hartree): -423.00693
Enthalpy at 298.15 K (Hartree): -423.005986
Free energy at 298.15 K (Hartree): -423.048416
Heat capacity at 298.15 K (cal/mol K): 34.744
Atomization energy at 0 K (kcal/mol): -1855.2334960451
Atomization energy at 298.15 K (kcal/mol): -1866.556268441
Atomization enthalpy at 298.15 K (kcal/mol): -1877.225176459
Atomization free energy at 298.15 K (kcal/mol): -1726.191290267