Molecule SMILES: N=C1OCC11C2CN1C2
Rotational constants A, B, C (GHz): 3.22959, 1.64665, 1.25677
Dipole moment mu (Debye): 2.8113
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 992.6143
Zero-point vibrational energy (Hartree): 0.137848
Internal energy at 0 K (Hartree): -417.916744
Internal energy at 298.15 K (Hartree): -417.909769
Enthalpy at 298.15 K (Hartree): -417.908825
Free energy at 298.15 K (Hartree): -417.94813
Heat capacity at 298.15 K (cal/mol K): 27.666
Atomization energy at 0 K (kcal/mol): -1632.544357143
Atomization energy at 298.15 K (kcal/mol): -1643.27664357
Atomization enthalpy at 298.15 K (kcal/mol): -1652.759559578
Atomization free energy at 298.15 K (kcal/mol): -1515.739204374