Molecule SMILES: O=CCC1OC1C1CC1
Rotational constants A, B, C (GHz): 4.65553, 0.71369, 0.66864
Dipole moment mu (Debye): 3.315
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1679.3714
Zero-point vibrational energy (Hartree): 0.157043
Internal energy at 0 K (Hartree): -422.997519
Internal energy at 298.15 K (Hartree): -422.988226
Enthalpy at 298.15 K (Hartree): -422.987282
Free energy at 298.15 K (Hartree): -423.033355
Heat capacity at 298.15 K (cal/mol K): 32.982
Atomization energy at 0 K (kcal/mol): -1843.7638865431
Atomization energy at 298.15 K (kcal/mol): -1854.8193401051
Atomization enthalpy at 298.15 K (kcal/mol): -1865.488248123
Atomization free energy at 298.15 K (kcal/mol): -1716.740377218