Molecule SMILES: OC1(C#C)C2NC(=O)C12
Rotational constants A, B, C (GHz): 4.10733, 1.14459, 1.11666
Dipole moment mu (Debye): 3.3652
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1087.751
Zero-point vibrational energy (Hartree): 0.09907
Internal energy at 0 K (Hartree): -436.630919
Internal energy at 298.15 K (Hartree): -436.62289
Enthalpy at 298.15 K (Hartree): -436.621945
Free energy at 298.15 K (Hartree): -436.66331
Heat capacity at 298.15 K (cal/mol K): 30.564
Atomization energy at 0 K (kcal/mol): -1465.8001556271
Atomization energy at 298.15 K (kcal/mol): -1473.205389336
Atomization enthalpy at 298.15 K (kcal/mol): -1480.90868982
Atomization free energy at 298.15 K (kcal/mol): -1369.7341753081