Molecule SMILES: CCC1CN1CC1CN1
Rotational constants A, B, C (GHz): 4.77685, 0.74584, 0.70922
Dipole moment mu (Debye): 2.8712
Isotropic polarizability alpha (Bohr^3): 87.0
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1698.6994
Zero-point vibrational energy (Hartree): 0.20599
Internal energy at 0 K (Hartree): -384.410755
Internal energy at 298.15 K (Hartree): -384.400917
Enthalpy at 298.15 K (Hartree): -384.399973
Free energy at 298.15 K (Hartree): -384.446526
Heat capacity at 298.15 K (cal/mol K): 36.125
Atomization energy at 0 K (kcal/mol): -2078.188698763
Atomization energy at 298.15 K (kcal/mol): -2092.4563708961
Atomization enthalpy at 298.15 K (kcal/mol): -2105.497262934
Atomization free energy at 298.15 K (kcal/mol): -1924.278311315