Molecule SMILES: O=C1OC2CC=CCC12
Rotational constants A, B, C (GHz): 3.30403, 1.449, 1.10923
Dipole moment mu (Debye): 4.0988
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1070.2986
Zero-point vibrational energy (Hartree): 0.138234
Internal energy at 0 K (Hartree): -421.868105
Internal energy at 298.15 K (Hartree): -421.860808
Enthalpy at 298.15 K (Hartree): -421.859864
Free energy at 298.15 K (Hartree): -421.900551
Heat capacity at 298.15 K (cal/mol K): 27.871
Atomization energy at 0 K (kcal/mol): -1762.8980567311
Atomization energy at 298.15 K (kcal/mol): -1773.428912769
Atomization enthalpy at 298.15 K (kcal/mol): -1782.911828777
Atomization free energy at 298.15 K (kcal/mol): -1647.118253668