Molecule SMILES: CNC(=O)N
Rotational constants A, B, C (GHz): 10.44045, 4.04692, 2.98547
Dipole moment mu (Debye): 3.5648
Isotropic polarizability alpha (Bohr^3): 39.51
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 428.404
Zero-point vibrational energy (Hartree): 0.091713
Internal energy at 0 K (Hartree): -264.504487
Internal energy at 298.15 K (Hartree): -264.498452
Enthalpy at 298.15 K (Hartree): -264.497508
Free energy at 298.15 K (Hartree): -264.533633
Heat capacity at 298.15 K (cal/mol K): 20.274
Atomization energy at 0 K (kcal/mol): -989.584203036
Atomization energy at 298.15 K (kcal/mol): -995.572521423
Atomization enthalpy at 298.15 K (kcal/mol): -1001.499971437
Atomization free energy at 298.15 K (kcal/mol): -921.252865499