Molecule SMILES: N#CC1NC1C1CCC1
Rotational constants A, B, C (GHz): 3.01255, 1.05007, 0.87291
Dipole moment mu (Debye): 4.6509
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1356.5059
Zero-point vibrational energy (Hartree): 0.160482
Internal energy at 0 K (Hartree): -382.045379
Internal energy at 298.15 K (Hartree): -382.03683
Enthalpy at 298.15 K (Hartree): -382.035886
Free energy at 298.15 K (Hartree): -382.07957
Heat capacity at 298.15 K (cal/mol K): 31.647
Atomization energy at 0 K (kcal/mol): -1849.597210207
Atomization energy at 298.15 K (kcal/mol): -1861.119530465
Atomization enthalpy at 298.15 K (kcal/mol): -1871.788438483
Atomization free energy at 298.15 K (kcal/mol): -1721.437282083