Molecule SMILES: CN=C(N1CC1)C1OC1
Rotational constants A, B, C (GHz): 1.80548, 1.78534, 0.99948
Dipole moment mu (Debye): 0.8142
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1226.6764
Zero-point vibrational energy (Hartree): 0.15791
Internal energy at 0 K (Hartree): -419.146203
Internal energy at 298.15 K (Hartree): -419.136846
Enthalpy at 298.15 K (Hartree): -419.135902
Free energy at 298.15 K (Hartree): -419.181468
Heat capacity at 298.15 K (cal/mol K): 33.125
Atomization energy at 0 K (kcal/mol): -1776.18932486
Atomization energy at 298.15 K (kcal/mol): -1787.203990337
Atomization enthalpy at 298.15 K (kcal/mol): -1797.872898355
Atomization free energy at 298.15 K (kcal/mol): -1648.44731773