Molecule SMILES: N=C1NC2CCOC2O1
Rotational constants A, B, C (GHz): 3.27604, 1.5005, 1.29312
Dipole moment mu (Debye): 3.7422
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 1003.2717
Zero-point vibrational energy (Hartree): 0.139507
Internal energy at 0 K (Hartree): -455.18145
Internal energy at 298.15 K (Hartree): -455.174215
Enthalpy at 298.15 K (Hartree): -455.17327
Free energy at 298.15 K (Hartree): -455.213688
Heat capacity at 298.15 K (cal/mol K): 27.915
Atomization energy at 0 K (kcal/mol): -1661.973901734
Atomization energy at 298.15 K (kcal/mol): -1672.542408312
Atomization enthalpy at 298.15 K (kcal/mol): -1682.024696811
Atomization free energy at 298.15 K (kcal/mol): -1545.447362961