Molecule SMILES: OC1C(OC=N)C1C#C
Rotational constants A, B, C (GHz): 2.52618, 1.21684, 1.07654
Dipole moment mu (Debye): 2.8597
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1181.008
Zero-point vibrational energy (Hartree): 0.121441
Internal energy at 0 K (Hartree): -437.815731
Internal energy at 298.15 K (Hartree): -437.806484
Enthalpy at 298.15 K (Hartree): -437.80554
Free energy at 298.15 K (Hartree): -437.85019
Heat capacity at 298.15 K (cal/mol K): 33.285
Atomization energy at 0 K (kcal/mol): -1581.4287290211
Atomization energy at 298.15 K (kcal/mol): -1589.846762256
Atomization enthalpy at 298.15 K (kcal/mol): -1598.736682259
Atomization free energy at 298.15 K (kcal/mol): -1473.289475542