Molecule SMILES: N=C1OCC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.10263, 1.8555, 1.03391
Dipole moment mu (Debye): 1.8413
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1082.3362
Zero-point vibrational energy (Hartree): 0.09926
Internal energy at 0 K (Hartree): -436.674317
Internal energy at 298.15 K (Hartree): -436.666161
Enthalpy at 298.15 K (Hartree): -436.665217
Free energy at 298.15 K (Hartree): -436.708017
Heat capacity at 298.15 K (cal/mol K): 29.578
Atomization energy at 0 K (kcal/mol): -1493.032791209
Atomization energy at 298.15 K (kcal/mol): -1500.358331275
Atomization enthalpy at 298.15 K (kcal/mol): -1508.062259268
Atomization free energy at 298.15 K (kcal/mol): -1397.788220171