Molecule SMILES: CC1C2CCC1O2
Rotational constants A, B, C (GHz): 4.08254, 2.81648, 2.5591
Dipole moment mu (Debye): 1.7666
Isotropic polarizability alpha (Bohr^3): 62.71
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 644.2272
Zero-point vibrational energy (Hartree): 0.150568
Internal energy at 0 K (Hartree): -309.70215
Internal energy at 298.15 K (Hartree): -309.696139
Enthalpy at 298.15 K (Hartree): -309.695195
Free energy at 298.15 K (Hartree): -309.731589
Heat capacity at 298.15 K (cal/mol K): 24.094
Atomization energy at 0 K (kcal/mol): -1602.7891353811
Atomization energy at 298.15 K (kcal/mol): -1614.1263404841
Atomization enthalpy at 298.15 K (kcal/mol): -1623.61051151
Atomization free energy at 298.15 K (kcal/mol): -1490.261711465