Molecule SMILES: CC1C2CCC=CC1O2
Rotational constants A, B, C (GHz): 2.21344, 1.73569, 1.60181
Dipole moment mu (Debye): 1.5915
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1017.3335
Zero-point vibrational energy (Hartree): 0.18491
Internal energy at 0 K (Hartree): -387.084611
Internal energy at 298.15 K (Hartree): -387.07676
Enthalpy at 298.15 K (Hartree): -387.075815
Free energy at 298.15 K (Hartree): -387.116479
Heat capacity at 298.15 K (cal/mol K): 31.79
Atomization energy at 0 K (kcal/mol): -2034.7481332201
Atomization energy at 298.15 K (kcal/mol): -2048.4861877571
Atomization enthalpy at 298.15 K (kcal/mol): -2060.340460276
Atomization free energy at 298.15 K (kcal/mol): -1892.1197300831