Molecule SMILES: CC1C(O)C2C3CC12C3
Rotational constants A, B, C (GHz): 2.72276, 1.58078, 1.32405
Dipole moment mu (Debye): 1.6132
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1066.2065
Zero-point vibrational energy (Hartree): 0.182748
Internal energy at 0 K (Hartree): -386.969701
Internal energy at 298.15 K (Hartree): -386.961558
Enthalpy at 298.15 K (Hartree): -386.960613
Free energy at 298.15 K (Hartree): -387.001749
Heat capacity at 298.15 K (cal/mol K): 33.084
Atomization energy at 0 K (kcal/mol): -1962.64107403
Atomization energy at 298.15 K (kcal/mol): -1976.1958959391
Atomization enthalpy at 298.15 K (kcal/mol): -1988.050168458
Atomization free energy at 298.15 K (kcal/mol): -1820.125622513