Molecule SMILES: O=C1CCC=C1C1CO1
Rotational constants A, B, C (GHz): 3.03216, 1.25098, 0.94995
Dipole moment mu (Debye): 2.719
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1222.9835
Zero-point vibrational energy (Hartree): 0.136056
Internal energy at 0 K (Hartree): -421.843216
Internal energy at 298.15 K (Hartree): -421.835159
Enthalpy at 298.15 K (Hartree): -421.834214
Free energy at 298.15 K (Hartree): -421.876678
Heat capacity at 298.15 K (cal/mol K): 29.464
Atomization energy at 0 K (kcal/mol): -1747.2799852301
Atomization energy at 298.15 K (kcal/mol): -1757.333934428
Atomization enthalpy at 298.15 K (kcal/mol): -1766.816222927
Atomization free energy at 298.15 K (kcal/mol): -1632.1377313111