Molecule SMILES: C1CN=C(NC1=O)N
Rotational constants A, B, C (GHz): 3.51137, 1.92659, 1.29326
Dipole moment mu (Debye): 2.5412
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 899.7165
Zero-point vibrational energy (Hartree): 0.121847
Internal energy at 0 K (Hartree): -396.044224
Internal energy at 298.15 K (Hartree): -396.037188
Enthalpy at 298.15 K (Hartree): -396.036244
Free energy at 298.15 K (Hartree): -396.07538
Heat capacity at 298.15 K (cal/mol K): 26.991
Atomization energy at 0 K (kcal/mol): -1467.783084067
Atomization energy at 298.15 K (kcal/mol): -1476.698731939
Atomization enthalpy at 298.15 K (kcal/mol): -1484.996283446
Atomization free energy at 298.15 K (kcal/mol): -1366.3380966