Molecule SMILES: O=CC1OCC1C1CC1
Rotational constants A, B, C (GHz): 2.62619, 1.22813, 0.96952
Dipole moment mu (Debye): 3.7349
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1256.6394
Zero-point vibrational energy (Hartree): 0.158115
Internal energy at 0 K (Hartree): -422.992218
Internal energy at 298.15 K (Hartree): -422.983358
Enthalpy at 298.15 K (Hartree): -422.982414
Free energy at 298.15 K (Hartree): -423.027168
Heat capacity at 298.15 K (cal/mol K): 31.719
Atomization energy at 0 K (kcal/mol): -1840.437461334
Atomization energy at 298.15 K (kcal/mol): -1851.764626293
Atomization enthalpy at 298.15 K (kcal/mol): -1862.433534311
Atomization free energy at 298.15 K (kcal/mol): -1712.857979035