Molecule SMILES: CC1N2CCC12CC#N
Rotational constants A, B, C (GHz): 3.54515, 1.11646, 0.98873
Dipole moment mu (Debye): 4.5955
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1243.9461
Zero-point vibrational energy (Hartree): 0.159467
Internal energy at 0 K (Hartree): -382.044924
Internal energy at 298.15 K (Hartree): -382.036166
Enthalpy at 298.15 K (Hartree): -382.035221
Free energy at 298.15 K (Hartree): -382.078598
Heat capacity at 298.15 K (cal/mol K): 32.713
Atomization energy at 0 K (kcal/mol): -1849.311693612
Atomization energy at 298.15 K (kcal/mol): -1860.702864489
Atomization enthalpy at 298.15 K (kcal/mol): -1871.371144998
Atomization free energy at 298.15 K (kcal/mol): -1720.827343335