Molecule SMILES: N=C1NC2C1OC21CC1
Rotational constants A, B, C (GHz): 4.02352, 1.26168, 1.19323
Dipole moment mu (Debye): 3.8697
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1078.6512
Zero-point vibrational energy (Hartree): 0.136528
Internal energy at 0 K (Hartree): -417.950423
Internal energy at 298.15 K (Hartree): -417.942965
Enthalpy at 298.15 K (Hartree): -417.942021
Free energy at 298.15 K (Hartree): -417.982351
Heat capacity at 298.15 K (cal/mol K): 29.51
Atomization energy at 0 K (kcal/mol): -1653.678232754
Atomization energy at 298.15 K (kcal/mol): -1664.107432334
Atomization enthalpy at 298.15 K (kcal/mol): -1673.590348342
Atomization free energy at 298.15 K (kcal/mol): -1537.213189863