Molecule SMILES: CNC(=NC)NC=O
Rotational constants A, B, C (GHz): 2.57881, 1.7297, 1.04919
Dipole moment mu (Debye): 2.0335
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1106.1973
Zero-point vibrational energy (Hartree): 0.141069
Internal energy at 0 K (Hartree): -397.213284
Internal energy at 298.15 K (Hartree): -397.203696
Enthalpy at 298.15 K (Hartree): -397.202752
Free energy at 298.15 K (Hartree): -397.24863
Heat capacity at 298.15 K (cal/mol K): 32.182
Atomization energy at 0 K (kcal/mol): -1573.527135693
Atomization energy at 298.15 K (kcal/mol): -1582.618486085
Atomization enthalpy at 298.15 K (kcal/mol): -1592.102029602
Atomization free energy at 298.15 K (kcal/mol): -1461.340449164