Molecule SMILES: ON=C1COCC1C#C
Rotational constants A, B, C (GHz): 2.33152, 1.39778, 1.01636
Dipole moment mu (Debye): 1.0359
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1171.0795
Zero-point vibrational energy (Hartree): 0.122907
Internal energy at 0 K (Hartree): -437.804243
Internal energy at 298.15 K (Hartree): -437.795653
Enthalpy at 298.15 K (Hartree): -437.794709
Free energy at 298.15 K (Hartree): -437.83776
Heat capacity at 298.15 K (cal/mol K): 31.763
Atomization energy at 0 K (kcal/mol): -1574.219905629
Atomization energy at 298.15 K (kcal/mol): -1583.050212277
Atomization enthalpy at 298.15 K (kcal/mol): -1591.94013228
Atomization free energy at 298.15 K (kcal/mol): -1465.489538672