Molecule SMILES: CC1C2C(O)C1C21CC1
Rotational constants A, B, C (GHz): 3.02819, 1.34787, 1.07268
Dipole moment mu (Debye): 1.5489
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1193.024
Zero-point vibrational energy (Hartree): 0.182052
Internal energy at 0 K (Hartree): -387.010938
Internal energy at 298.15 K (Hartree): -387.002186
Enthalpy at 298.15 K (Hartree): -387.001241
Free energy at 298.15 K (Hartree): -387.043867
Heat capacity at 298.15 K (cal/mol K): 34.484
Atomization energy at 0 K (kcal/mol): -1988.5176626631
Atomization energy at 298.15 K (kcal/mol): -2001.6903315911
Atomization enthalpy at 298.15 K (kcal/mol): -2013.54460411
Atomization free energy at 298.15 K (kcal/mol): -1846.555046575