Molecule SMILES: CC1C2C(O)C2C1C
Rotational constants A, B, C (GHz): 2.42364, 2.07586, 1.85855
Dipole moment mu (Debye): 1.4156
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 894.0166
Zero-point vibrational energy (Hartree): 0.176915
Internal energy at 0 K (Hartree): -348.97344
Internal energy at 298.15 K (Hartree): -348.965146
Enthalpy at 298.15 K (Hartree): -348.964202
Free energy at 298.15 K (Hartree): -349.00534
Heat capacity at 298.15 K (cal/mol K): 32.314
Atomization energy at 0 K (kcal/mol): -1868.835381129
Atomization energy at 298.15 K (kcal/mol): -1881.4062689261
Atomization enthalpy at 298.15 K (kcal/mol): -1892.668800458
Atomization free energy at 298.15 K (kcal/mol): -1735.354176685