Molecule SMILES: ON=C(C#C)C1CC1O
Rotational constants A, B, C (GHz): 2.63213, 1.20533, 0.95252
Dipole moment mu (Debye): 1.6237
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1235.5917
Zero-point vibrational energy (Hartree): 0.121409
Internal energy at 0 K (Hartree): -437.787035
Internal energy at 298.15 K (Hartree): -437.777973
Enthalpy at 298.15 K (Hartree): -437.777029
Free energy at 298.15 K (Hartree): -437.820989
Heat capacity at 298.15 K (cal/mol K): 33.968
Atomization energy at 0 K (kcal/mol): -1563.421730757
Atomization energy at 298.15 K (kcal/mol): -1571.955853157
Atomization enthalpy at 298.15 K (kcal/mol): -1580.84577316
Atomization free energy at 298.15 K (kcal/mol): -1454.965585233