Molecule SMILES: CN=C1NCC(=O)N1
Rotational constants A, B, C (GHz): 4.58594, 1.4951, 1.14656
Dipole moment mu (Debye): 1.1525
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1000.2881
Zero-point vibrational energy (Hartree): 0.120133
Internal energy at 0 K (Hartree): -396.033958
Internal energy at 298.15 K (Hartree): -396.026217
Enthalpy at 298.15 K (Hartree): -396.025273
Free energy at 298.15 K (Hartree): -396.066492
Heat capacity at 298.15 K (cal/mol K): 27.65
Atomization energy at 0 K (kcal/mol): -1461.341076673
Atomization energy at 298.15 K (kcal/mol): -1469.8143307
Atomization enthalpy at 298.15 K (kcal/mol): -1478.111882207
Atomization free energy at 298.15 K (kcal/mol): -1360.760796608