Molecule SMILES: N=C1OCOC1C#C
Rotational constants A, B, C (GHz): 3.06468, 2.10364, 1.49122
Dipole moment mu (Debye): 1.8862
Isotropic polarizability alpha (Bohr^3): 60.31
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 830.2057
Zero-point vibrational energy (Hartree): 0.095425
Internal energy at 0 K (Hartree): -398.565154
Internal energy at 298.15 K (Hartree): -398.558086
Enthalpy at 298.15 K (Hartree): -398.557142
Free energy at 298.15 K (Hartree): -398.596762
Heat capacity at 298.15 K (cal/mol K): 25.62
Atomization energy at 0 K (kcal/mol): -1328.38007719
Atomization energy at 298.15 K (kcal/mol): -1335.499166795
Atomization enthalpy at 298.15 K (kcal/mol): -1342.610726292
Atomization free energy at 298.15 K (kcal/mol): -1240.949875729