Molecule SMILES: C(C1CN=CO1)N1CC1
Rotational constants A, B, C (GHz): 4.49403, 0.97731, 0.86637
Dipole moment mu (Debye): 1.5976
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1345.0052
Zero-point vibrational energy (Hartree): 0.160669
Internal energy at 0 K (Hartree): -419.185296
Internal energy at 298.15 K (Hartree): -419.177058
Enthalpy at 298.15 K (Hartree): -419.176114
Free energy at 298.15 K (Hartree): -419.219246
Heat capacity at 298.15 K (cal/mol K): 30.201
Atomization energy at 0 K (kcal/mol): -1800.720534197
Atomization energy at 298.15 K (kcal/mol): -1812.437382245
Atomization enthalpy at 298.15 K (kcal/mol): -1823.106290263
Atomization free energy at 298.15 K (kcal/mol): -1672.153352732