Molecule SMILES: O=CC1CCCOC1
Rotational constants A, B, C (GHz): 4.33772, 1.3512, 1.11093
Dipole moment mu (Debye): 2.8718
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1060.4843
Zero-point vibrational energy (Hartree): 0.154862
Internal energy at 0 K (Hartree): -384.95783
Internal energy at 298.15 K (Hartree): -384.950227
Enthalpy at 298.15 K (Hartree): -384.949283
Free energy at 298.15 K (Hartree): -384.99036
Heat capacity at 298.15 K (cal/mol K): 28.147
Atomization energy at 0 K (kcal/mol): -1722.7067327901
Atomization energy at 298.15 K (kcal/mol): -1733.9334963091
Atomization enthalpy at 298.15 K (kcal/mol): -1744.010035831
Atomization free energy at 298.15 K (kcal/mol): -1602.7357971161