Molecule SMILES: OC1C2NC(=O)C12C#C
Rotational constants A, B, C (GHz): 2.32037, 1.58068, 1.2285
Dipole moment mu (Debye): 3.4676
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1029.7433
Zero-point vibrational energy (Hartree): 0.099441
Internal energy at 0 K (Hartree): -436.634711
Internal energy at 298.15 K (Hartree): -436.626614
Enthalpy at 298.15 K (Hartree): -436.62567
Free energy at 298.15 K (Hartree): -436.667236
Heat capacity at 298.15 K (cal/mol K): 30.565
Atomization energy at 0 K (kcal/mol): -1468.179669755
Atomization energy at 298.15 K (kcal/mol): -1475.542232852
Atomization enthalpy at 298.15 K (kcal/mol): -1483.246160845
Atomization free energy at 298.15 K (kcal/mol): -1372.197775642