Molecule SMILES: C1CN1C(=O)N
Rotational constants A, B, C (GHz): 7.06864, 3.21566, 2.41699
Dipole moment mu (Debye): 3.0016
Isotropic polarizability alpha (Bohr^3): 47.01
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 527.9789
Zero-point vibrational energy (Hartree): 0.097247
Internal energy at 0 K (Hartree): -302.558699
Internal energy at 298.15 K (Hartree): -302.552674
Enthalpy at 298.15 K (Hartree): -302.55173
Free energy at 298.15 K (Hartree): -302.588453
Heat capacity at 298.15 K (cal/mol K): 21.345
Atomization energy at 0 K (kcal/mol): -1119.754669996
Atomization energy at 298.15 K (kcal/mol): -1126.638443726
Atomization enthalpy at 298.15 K (kcal/mol): -1133.158262236
Atomization free energy at 298.15 K (kcal/mol): -1042.677739526