Molecule SMILES: ON=C1CCC(O)C=C1
Rotational constants A, B, C (GHz): 3.99211, 0.9875, 0.83269
Dipole moment mu (Debye): 1.554
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1348.1039
Zero-point vibrational energy (Hartree): 0.148065
Internal energy at 0 K (Hartree): -439.061004
Internal energy at 298.15 K (Hartree): -439.052479
Enthalpy at 298.15 K (Hartree): -439.051534
Free energy at 298.15 K (Hartree): -439.094096
Heat capacity at 298.15 K (cal/mol K): 32.768
Atomization energy at 0 K (kcal/mol): -1734.9971240641
Atomization energy at 298.15 K (kcal/mol): -1745.6453242851
Atomization enthalpy at 298.15 K (kcal/mol): -1755.720608789
Atomization free energy at 298.15 K (kcal/mol): -1612.62910401