Molecule SMILES: C(C#N)N=C(N)NC=O
Rotational constants A, B, C (GHz): 4.01293, 0.8849, 0.77432
Dipole moment mu (Debye): 3.6084
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1400.6782
Zero-point vibrational energy (Hartree): 0.113136
Internal energy at 0 K (Hartree): -450.17609
Internal energy at 298.15 K (Hartree): -450.167138
Enthalpy at 298.15 K (Hartree): -450.166194
Free energy at 298.15 K (Hartree): -450.210526
Heat capacity at 298.15 K (cal/mol K): 31.592
Atomization energy at 0 K (kcal/mol): -1498.077963569
Atomization energy at 298.15 K (kcal/mol): -1505.791304197
Atomization enthalpy at 298.15 K (kcal/mol): -1514.088228195
Atomization free energy at 298.15 K (kcal/mol): -1395.941461184