Molecule SMILES: CC1OC1C1CCC1=O
Rotational constants A, B, C (GHz): 2.69678, 1.3817, 1.08724
Dipole moment mu (Debye): 2.797
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1169.5832
Zero-point vibrational energy (Hartree): 0.157548
Internal energy at 0 K (Hartree): -423.015571
Internal energy at 298.15 K (Hartree): -423.006671
Enthalpy at 298.15 K (Hartree): -423.005727
Free energy at 298.15 K (Hartree): -423.049913
Heat capacity at 298.15 K (cal/mol K): 32.753
Atomization energy at 0 K (kcal/mol): -1855.0916790111
Atomization energy at 298.15 K (kcal/mol): -1866.39374361
Atomization enthalpy at 298.15 K (kcal/mol): -1877.062651628
Atomization free energy at 298.15 K (kcal/mol): -1727.13067124