Molecule SMILES: C1CN=CNC(=O)N1
Rotational constants A, B, C (GHz): 3.7189, 1.96982, 1.35144
Dipole moment mu (Debye): 1.8258
Isotropic polarizability alpha (Bohr^3): 64.01
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 868.1287
Zero-point vibrational energy (Hartree): 0.122761
Internal energy at 0 K (Hartree): -396.030941
Internal energy at 298.15 K (Hartree): -396.024023
Enthalpy at 298.15 K (Hartree): -396.023079
Free energy at 298.15 K (Hartree): -396.062351
Heat capacity at 298.15 K (cal/mol K): 25.757
Atomization energy at 0 K (kcal/mol): -1459.44788202
Atomization energy at 298.15 K (kcal/mol): -1468.437575954
Atomization enthalpy at 298.15 K (kcal/mol): -1476.735127461
Atomization free energy at 298.15 K (kcal/mol): -1358.162281839