Molecule SMILES: CC1C(O)C2CCC12O
Rotational constants A, B, C (GHz): 2.20336, 1.53221, 1.34605
Dipole moment mu (Debye): 2.0979
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1095.2783
Zero-point vibrational energy (Hartree): 0.181316
Internal energy at 0 K (Hartree): -424.196999
Internal energy at 298.15 K (Hartree): -424.18766
Enthalpy at 298.15 K (Hartree): -424.186716
Free energy at 298.15 K (Hartree): -424.230572
Heat capacity at 298.15 K (cal/mol K): 36.066
Atomization energy at 0 K (kcal/mol): -1968.5967619491
Atomization energy at 298.15 K (kcal/mol): -1981.400455585
Atomization enthalpy at 298.15 K (kcal/mol): -1993.255355613
Atomization free energy at 298.15 K (kcal/mol): -1826.782237985