Molecule SMILES: CCN1CC11COC1=N
Rotational constants A, B, C (GHz): 3.53005, 1.0189, 0.91748
Dipole moment mu (Debye): 3.43
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1344.2358
Zero-point vibrational energy (Hartree): 0.158664
Internal energy at 0 K (Hartree): -419.171021
Internal energy at 298.15 K (Hartree): -419.162185
Enthalpy at 298.15 K (Hartree): -419.161241
Free energy at 298.15 K (Hartree): -419.204829
Heat capacity at 298.15 K (cal/mol K): 32.737
Atomization energy at 0 K (kcal/mol): -1791.762843222
Atomization energy at 298.15 K (kcal/mol): -1803.1044408881
Atomization enthalpy at 298.15 K (kcal/mol): -1813.773348906
Atomization free energy at 298.15 K (kcal/mol): -1663.1065554791