Molecule SMILES: N=C1NCC(=O)C1C#N
Rotational constants A, B, C (GHz): 2.03839, 1.90427, 1.04406
Dipole moment mu (Debye): 6.8733
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1072.6709
Zero-point vibrational energy (Hartree): 0.101273
Internal energy at 0 K (Hartree): -432.903143
Internal energy at 298.15 K (Hartree): -432.894991
Enthalpy at 298.15 K (Hartree): -432.894047
Free energy at 298.15 K (Hartree): -432.937137
Heat capacity at 298.15 K (cal/mol K): 29.022
Atomization energy at 0 K (kcal/mol): -1475.748055804
Atomization energy at 298.15 K (kcal/mol): -1483.075478397
Atomization enthalpy at 298.15 K (kcal/mol): -1490.77940639
Atomization free energy at 298.15 K (kcal/mol): -1380.327782246