Molecule SMILES: OC1C(=O)C2NC12C#C
Rotational constants A, B, C (GHz): 2.99176, 1.29158, 1.11984
Dipole moment mu (Debye): 3.9616
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1082.8364
Zero-point vibrational energy (Hartree): 0.099017
Internal energy at 0 K (Hartree): -436.609396
Internal energy at 298.15 K (Hartree): -436.601285
Enthalpy at 298.15 K (Hartree): -436.600341
Free energy at 298.15 K (Hartree): -436.642161
Heat capacity at 298.15 K (cal/mol K): 30.494
Atomization energy at 0 K (kcal/mol): -1452.2942794201
Atomization energy at 298.15 K (kcal/mol): -1459.648057391
Atomization enthalpy at 298.15 K (kcal/mol): -1467.351985384
Atomization free energy at 298.15 K (kcal/mol): -1356.462987467