Molecule SMILES: ON=C(CC1CO1)C#C
Rotational constants A, B, C (GHz): 3.05695, 1.00721, 0.80402
Dipole moment mu (Debye): 1.3845
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1382.4488
Zero-point vibrational energy (Hartree): 0.121098
Internal energy at 0 K (Hartree): -437.78034
Internal energy at 298.15 K (Hartree): -437.771023
Enthalpy at 298.15 K (Hartree): -437.770079
Free energy at 298.15 K (Hartree): -437.815556
Heat capacity at 298.15 K (cal/mol K): 33.233
Atomization energy at 0 K (kcal/mol): -1559.2205580021
Atomization energy at 298.15 K (kcal/mol): -1567.594665607
Atomization enthalpy at 298.15 K (kcal/mol): -1576.48458561
Atomization free energy at 298.15 K (kcal/mol): -1451.5563288361