Molecule SMILES: N#CC1CCCC2NC12
Rotational constants A, B, C (GHz): 2.71559, 1.48742, 1.18254
Dipole moment mu (Debye): 5.0184
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1091.0266
Zero-point vibrational energy (Hartree): 0.162785
Internal energy at 0 K (Hartree): -382.079422
Internal energy at 298.15 K (Hartree): -382.071655
Enthalpy at 298.15 K (Hartree): -382.070711
Free energy at 298.15 K (Hartree): -382.111842
Heat capacity at 298.15 K (cal/mol K): 30.326
Atomization energy at 0 K (kcal/mol): -1870.9594990941
Atomization energy at 298.15 K (kcal/mol): -1882.9725313901
Atomization enthalpy at 298.15 K (kcal/mol): -1893.641439408
Atomization free energy at 298.15 K (kcal/mol): -1741.6882525311