Molecule SMILES: CN1CCC11COC1=N
Rotational constants A, B, C (GHz): 2.42962, 1.48559, 1.38604
Dipole moment mu (Debye): 1.6635
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1064.2722
Zero-point vibrational energy (Hartree): 0.159543
Internal energy at 0 K (Hartree): -419.179228
Internal energy at 298.15 K (Hartree): -419.170671
Enthalpy at 298.15 K (Hartree): -419.169727
Free energy at 298.15 K (Hartree): -419.212443
Heat capacity at 298.15 K (cal/mol K): 31.94
Atomization energy at 0 K (kcal/mol): -1796.9128095851
Atomization energy at 298.15 K (kcal/mol): -1808.4294822621
Atomization enthalpy at 298.15 K (kcal/mol): -1819.09839028
Atomization free energy at 298.15 K (kcal/mol): -1667.884409005