Molecule SMILES: CN=C1NCC11CCO1
Rotational constants A, B, C (GHz): 2.96007, 1.2576, 1.03046
Dipole moment mu (Debye): 3.0982
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1230.1142
Zero-point vibrational energy (Hartree): 0.158861
Internal energy at 0 K (Hartree): -419.17229
Internal energy at 298.15 K (Hartree): -419.163161
Enthalpy at 298.15 K (Hartree): -419.162217
Free energy at 298.15 K (Hartree): -419.20695
Heat capacity at 298.15 K (cal/mol K): 32.596
Atomization energy at 0 K (kcal/mol): -1792.559152143
Atomization energy at 298.15 K (kcal/mol): -1803.716889672
Atomization enthalpy at 298.15 K (kcal/mol): -1814.38579769
Atomization free energy at 298.15 K (kcal/mol): -1664.437502068