Molecule SMILES: N=C1OC=C2CCN12
Rotational constants A, B, C (GHz): 4.08569, 2.22778, 1.48472
Dipole moment mu (Debye): 3.8229
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.1917
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 801.4907
Zero-point vibrational energy (Hartree): 0.109253
Internal energy at 0 K (Hartree): -378.702383
Internal energy at 298.15 K (Hartree): -378.696072
Enthalpy at 298.15 K (Hartree): -378.695128
Free energy at 298.15 K (Hartree): -378.732869
Heat capacity at 298.15 K (cal/mol K): 24.132
Atomization energy at 0 K (kcal/mol): -1402.221571256
Atomization energy at 298.15 K (kcal/mol): -1410.704237918
Atomization enthalpy at 298.15 K (kcal/mol): -1418.40879342
Atomization free energy at 298.15 K (kcal/mol): -1307.349740564