Molecule SMILES: ON=C1CCC(O)CC1
Rotational constants A, B, C (GHz): 3.58204, 0.98063, 0.83306
Dipole moment mu (Debye): 1.3651
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1381.8525
Zero-point vibrational energy (Hartree): 0.17167
Internal energy at 0 K (Hartree): -440.266328
Internal energy at 298.15 K (Hartree): -440.257482
Enthalpy at 298.15 K (Hartree): -440.256538
Free energy at 298.15 K (Hartree): -440.299717
Heat capacity at 298.15 K (cal/mol K): 34.34
Atomization energy at 0 K (kcal/mol): -1863.497162066
Atomization energy at 298.15 K (kcal/mol): -1875.721037386
Atomization enthalpy at 298.15 K (kcal/mol): -1886.982941409
Atomization free energy at 298.15 K (kcal/mol): -1727.944550413