Molecule SMILES: ON=C(C#C)C1CCO1
Rotational constants A, B, C (GHz): 2.89729, 1.1738, 0.95519
Dipole moment mu (Debye): 1.7106
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1235.8008
Zero-point vibrational energy (Hartree): 0.122158
Internal energy at 0 K (Hartree): -437.782844
Internal energy at 298.15 K (Hartree): -437.773867
Enthalpy at 298.15 K (Hartree): -437.772923
Free energy at 298.15 K (Hartree): -437.81743
Heat capacity at 298.15 K (cal/mol K): 32.166
Atomization energy at 0 K (kcal/mol): -1560.7918405381
Atomization energy at 298.15 K (kcal/mol): -1569.379301203
Atomization enthalpy at 298.15 K (kcal/mol): -1578.269221206
Atomization free energy at 298.15 K (kcal/mol): -1452.732280702