Molecule SMILES: N=C1NC=C(O1)N1CC1
Rotational constants A, B, C (GHz): 4.11284, 1.16457, 0.97677
Dipole moment mu (Debye): 2.3821
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.1875
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1187.3958
Zero-point vibrational energy (Hartree): 0.124992
Internal energy at 0 K (Hartree): -434.054374
Internal energy at 298.15 K (Hartree): -434.046323
Enthalpy at 298.15 K (Hartree): -434.045378
Free energy at 298.15 K (Hartree): -434.087654
Heat capacity at 298.15 K (cal/mol K): 29.888
Atomization energy at 0 K (kcal/mol): -1570.304249469
Atomization energy at 298.15 K (kcal/mol): -1579.472155959
Atomization enthalpy at 298.15 K (kcal/mol): -1588.361448453
Atomization free energy at 298.15 K (kcal/mol): -1461.064972713