Molecule SMILES: CCC1(CC)COC1=N
Rotational constants A, B, C (GHz): 2.04104, 1.42585, 1.21386
Dipole moment mu (Debye): 2.3727
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1215.4682
Zero-point vibrational energy (Hartree): 0.1934
Internal energy at 0 K (Hartree): -404.359021
Internal energy at 298.15 K (Hartree): -404.349022
Enthalpy at 298.15 K (Hartree): -404.348078
Free energy at 298.15 K (Hartree): -404.394001
Heat capacity at 298.15 K (cal/mol K): 36.776
Atomization energy at 0 K (kcal/mol): -2057.9960866521
Atomization energy at 298.15 K (kcal/mol): -2071.2741770921
Atomization enthalpy at 298.15 K (kcal/mol): -2083.722073125
Atomization free energy at 298.15 K (kcal/mol): -1910.3269037181