Molecule SMILES: O=C1CCC(=C1)C1CO1
Rotational constants A, B, C (GHz): 4.82641, 0.93609, 0.83519
Dipole moment mu (Debye): 3.4121
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 1342.1146
Zero-point vibrational energy (Hartree): 0.136073
Internal energy at 0 K (Hartree): -421.843745
Internal energy at 298.15 K (Hartree): -421.835715
Enthalpy at 298.15 K (Hartree): -421.834771
Free energy at 298.15 K (Hartree): -421.877237
Heat capacity at 298.15 K (cal/mol K): 29.489
Atomization energy at 0 K (kcal/mol): -1747.6119374911
Atomization energy at 298.15 K (kcal/mol): -1757.6828294321
Atomization enthalpy at 298.15 K (kcal/mol): -1767.16574544
Atomization free energy at 298.15 K (kcal/mol): -1632.488508842