Molecule SMILES: N=C1OC=NN1C1CC1
Rotational constants A, B, C (GHz): 3.29703, 1.37736, 1.05347
Dipole moment mu (Debye): 1.5906
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1116.8535
Zero-point vibrational energy (Hartree): 0.125336
Internal energy at 0 K (Hartree): -434.053658
Internal energy at 298.15 K (Hartree): -434.045951
Enthalpy at 298.15 K (Hartree): -434.045007
Free energy at 298.15 K (Hartree): -434.087006
Heat capacity at 298.15 K (cal/mol K): 28.718
Atomization energy at 0 K (kcal/mol): -1569.854953025
Atomization energy at 298.15 K (kcal/mol): -1579.238722611
Atomization enthalpy at 298.15 K (kcal/mol): -1588.128642614
Atomization free energy at 298.15 K (kcal/mol): -1460.658346881