Molecule SMILES: CN=CNC(=O)N
Rotational constants A, B, C (GHz): 9.18145, 1.20891, 1.07625
Dipole moment mu (Debye): 2.7619
Isotropic polarizability alpha (Bohr^3): 61
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1050.0042
Zero-point vibrational energy (Hartree): 0.113425
Internal energy at 0 K (Hartree): -357.941534
Internal energy at 298.15 K (Hartree): -357.933674
Enthalpy at 298.15 K (Hartree): -357.932729
Free energy at 298.15 K (Hartree): -357.973624
Heat capacity at 298.15 K (cal/mol K): 27.42
Atomization energy at 0 K (kcal/mol): -1307.192235805
Atomization energy at 298.15 K (kcal/mol): -1314.701636008
Atomization enthalpy at 298.15 K (kcal/mol): -1322.40619151
Atomization free energy at 298.15 K (kcal/mol): -1215.460460149