Molecule SMILES: CN=C(CN1CC1)OC
Rotational constants A, B, C (GHz): 2.48096, 1.11373, 0.86663
Dipole moment mu (Debye): 1.9929
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1422.6815
Zero-point vibrational energy (Hartree): 0.180825
Internal energy at 0 K (Hartree): -420.365112
Internal energy at 298.15 K (Hartree): -420.354761
Enthalpy at 298.15 K (Hartree): -420.353817
Free energy at 298.15 K (Hartree): -420.401508
Heat capacity at 298.15 K (cal/mol K): 36.128
Atomization energy at 0 K (kcal/mol): -1913.2140726271
Atomization energy at 298.15 K (kcal/mol): -1925.382099646
Atomization enthalpy at 298.15 K (kcal/mol): -1937.236999674
Atomization free energy at 298.15 K (kcal/mol): -1772.810816404