Molecule SMILES: N=C1OCC11OC1C#C
Rotational constants A, B, C (GHz): 2.94746, 1.35933, 1.07022
Dipole moment mu (Debye): 2.5396
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1096.6857
Zero-point vibrational energy (Hartree): 0.098932
Internal energy at 0 K (Hartree): -436.611237
Internal energy at 298.15 K (Hartree): -436.603254
Enthalpy at 298.15 K (Hartree): -436.60231
Free energy at 298.15 K (Hartree): -436.64405
Heat capacity at 298.15 K (cal/mol K): 29.444
Atomization energy at 0 K (kcal/mol): -1453.449523489
Atomization energy at 298.15 K (kcal/mol): -1460.883622612
Atomization enthalpy at 298.15 K (kcal/mol): -1468.587550605
Atomization free energy at 298.15 K (kcal/mol): -1357.648351968