Molecule SMILES: O=C1OC(C=C1)C1CC1
Rotational constants A, B, C (GHz): 3.28279, 1.28549, 1.09076
Dipole moment mu (Debye): 4.5978
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1130.2381
Zero-point vibrational energy (Hartree): 0.136989
Internal energy at 0 K (Hartree): -421.861166
Internal energy at 298.15 K (Hartree): -421.853585
Enthalpy at 298.15 K (Hartree): -421.852641
Free energy at 298.15 K (Hartree): -421.893741
Heat capacity at 298.15 K (cal/mol K): 28.913
Atomization energy at 0 K (kcal/mol): -1758.5437717801
Atomization energy at 298.15 K (kcal/mol): -1768.896415262
Atomization enthalpy at 298.15 K (kcal/mol): -1778.37933127
Atomization free energy at 298.15 K (kcal/mol): -1642.844917378