Molecule SMILES: N=C1C2C3NC(=O)N1C23
Rotational constants A, B, C (GHz): 2.6247, 2.22471, 1.49312
Dipole moment mu (Debye): 4.6132
Isotropic polarizability alpha (Bohr^3): 66.29
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 851.7424
Zero-point vibrational energy (Hartree): 0.103121
Internal energy at 0 K (Hartree): -432.85208
Internal energy at 298.15 K (Hartree): -432.845667
Enthalpy at 298.15 K (Hartree): -432.844722
Free energy at 298.15 K (Hartree): -432.882837
Heat capacity at 298.15 K (cal/mol K): 25.666
Atomization energy at 0 K (kcal/mol): -1443.705563737
Atomization energy at 298.15 K (kcal/mol): -1452.124224481
Atomization enthalpy at 298.15 K (kcal/mol): -1459.827524965
Atomization free energy at 298.15 K (kcal/mol): -1346.254043546