Molecule SMILES: CC1C2C(O)C=CC12O
Rotational constants A, B, C (GHz): 2.45379, 1.55527, 1.28673
Dipole moment mu (Debye): 1.3701
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1064.7672
Zero-point vibrational energy (Hartree): 0.158219
Internal energy at 0 K (Hartree): -423.008294
Internal energy at 298.15 K (Hartree): -422.999417
Enthalpy at 298.15 K (Hartree): -422.998473
Free energy at 298.15 K (Hartree): -423.041101
Heat capacity at 298.15 K (cal/mol K): 34.458
Atomization energy at 0 K (kcal/mol): -1850.525296018
Atomization energy at 298.15 K (kcal/mol): -1861.841793324
Atomization enthalpy at 298.15 K (kcal/mol): -1872.510701342
Atomization free energy at 298.15 K (kcal/mol): -1721.6010619321