Molecule SMILES: O=CC1OC1C1CC1
Rotational constants A, B, C (GHz): 3.81416, 1.42355, 1.22846
Dipole moment mu (Debye): 3.0888
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1011.744
Zero-point vibrational energy (Hartree): 0.1289
Internal energy at 0 K (Hartree): -383.70753
Internal energy at 298.15 K (Hartree): -383.699777
Enthalpy at 298.15 K (Hartree): -383.698833
Free energy at 298.15 K (Hartree): -383.740209
Heat capacity at 298.15 K (cal/mol K): 27.887
Atomization energy at 0 K (kcal/mol): -1565.9838500041
Atomization energy at 298.15 K (kcal/mol): -1575.339381685
Atomization enthalpy at 298.15 K (kcal/mol): -1584.229929197
Atomization free energy at 298.15 K (kcal/mol): -1459.477374943