Molecule SMILES: N#CC1CC2CCN2C1
Rotational constants A, B, C (GHz): 2.52746, 1.55676, 1.42263
Dipole moment mu (Debye): 3.0823
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1019.8935
Zero-point vibrational energy (Hartree): 0.162302
Internal energy at 0 K (Hartree): -382.073563
Internal energy at 298.15 K (Hartree): -382.065857
Enthalpy at 298.15 K (Hartree): -382.064913
Free energy at 298.15 K (Hartree): -382.106134
Heat capacity at 298.15 K (cal/mol K): 29.694
Atomization energy at 0 K (kcal/mol): -1867.282923863
Atomization energy at 298.15 K (kcal/mol): -1879.3342342081
Atomization enthalpy at 298.15 K (kcal/mol): -1890.003142226
Atomization free energy at 298.15 K (kcal/mol): -1738.106431159