Molecule SMILES: CC1OC1C1CC1C=O
Rotational constants A, B, C (GHz): 3.175, 0.914, 0.87207
Dipole moment mu (Debye): 2.7937
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1402.8395
Zero-point vibrational energy (Hartree): 0.157088
Internal energy at 0 K (Hartree): -423.001294
Internal energy at 298.15 K (Hartree): -422.992135
Enthalpy at 298.15 K (Hartree): -422.991191
Free energy at 298.15 K (Hartree): -423.036284
Heat capacity at 298.15 K (cal/mol K): 33.398
Atomization energy at 0 K (kcal/mol): -1846.132733018
Atomization energy at 298.15 K (kcal/mol): -1857.2722727861
Atomization enthalpy at 298.15 K (kcal/mol): -1867.941180804
Atomization free energy at 298.15 K (kcal/mol): -1718.5783510791