Molecule SMILES: O=CC1(CCC1)C1CO1
Rotational constants A, B, C (GHz): 2.4546, 1.41271, 1.1036
Dipole moment mu (Debye): 1.7693
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1152.4416
Zero-point vibrational energy (Hartree): 0.158021
Internal energy at 0 K (Hartree): -422.998795
Internal energy at 298.15 K (Hartree): -422.990025
Enthalpy at 298.15 K (Hartree): -422.989081
Free energy at 298.15 K (Hartree): -423.032928
Heat capacity at 298.15 K (cal/mol K): 32.092
Atomization energy at 0 K (kcal/mol): -1844.564588027
Atomization energy at 298.15 K (kcal/mol): -1855.9482287961
Atomization enthalpy at 298.15 K (kcal/mol): -1866.617136814
Atomization free energy at 298.15 K (kcal/mol): -1716.4724308751