Molecule SMILES: CC1CC1(C=O)C1CO1
Rotational constants A, B, C (GHz): 2.6288, 1.2419, 1.05651
Dipole moment mu (Debye): 2.7116
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1219.6433
Zero-point vibrational energy (Hartree): 0.157202
Internal energy at 0 K (Hartree): -423.002198
Internal energy at 298.15 K (Hartree): -422.993102
Enthalpy at 298.15 K (Hartree): -422.992158
Free energy at 298.15 K (Hartree): -423.036032
Heat capacity at 298.15 K (cal/mol K): 33.631
Atomization energy at 0 K (kcal/mol): -1846.7000011541
Atomization energy at 298.15 K (kcal/mol): -1857.8790739891
Atomization enthalpy at 298.15 K (kcal/mol): -1868.5479820071
Atomization free energy at 298.15 K (kcal/mol): -1718.420218811