Molecule SMILES: OC1(C#C)C2NC2C1=O
Rotational constants A, B, C (GHz): 2.44823, 1.56987, 1.35938
Dipole moment mu (Debye): 3.1776
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 986.3126
Zero-point vibrational energy (Hartree): 0.098034
Internal energy at 0 K (Hartree): -436.598394
Internal energy at 298.15 K (Hartree): -436.589967
Enthalpy at 298.15 K (Hartree): -436.589023
Free energy at 298.15 K (Hartree): -436.631341
Heat capacity at 298.15 K (cal/mol K): 31.122
Atomization energy at 0 K (kcal/mol): -1445.390425402
Atomization energy at 298.15 K (kcal/mol): -1452.545910529
Atomization enthalpy at 298.15 K (kcal/mol): -1460.249838522
Atomization free energy at 298.15 K (kcal/mol): -1349.6733400871