Molecule SMILES: N=C1CC2NC2C(=O)N1
Rotational constants A, B, C (GHz): 2.44276, 1.77537, 1.16154
Dipole moment mu (Debye): 2.4443
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1031.4651
Zero-point vibrational energy (Hartree): 0.127618
Internal energy at 0 K (Hartree): -434.096251
Internal energy at 298.15 K (Hartree): -434.089011
Enthalpy at 298.15 K (Hartree): -434.088067
Free energy at 298.15 K (Hartree): -434.128106
Heat capacity at 298.15 K (cal/mol K): 28.231
Atomization energy at 0 K (kcal/mol): -1596.582443862
Atomization energy at 298.15 K (kcal/mol): -1606.2592601511
Atomization enthalpy at 298.15 K (kcal/mol): -1615.149180154
Atomization free energy at 298.15 K (kcal/mol): -1486.448966781