Molecule SMILES: N#CC1CC2CCCN12
Rotational constants A, B, C (GHz): 2.6378, 1.59635, 1.30984
Dipole moment mu (Debye): 3.3542
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1035.8357
Zero-point vibrational energy (Hartree): 0.162458
Internal energy at 0 K (Hartree): -382.07355
Internal energy at 298.15 K (Hartree): -382.065933
Enthalpy at 298.15 K (Hartree): -382.064989
Free energy at 298.15 K (Hartree): -382.105869
Heat capacity at 298.15 K (cal/mol K): 29.68
Atomization energy at 0 K (kcal/mol): -1867.274766246
Atomization energy at 298.15 K (kcal/mol): -1879.381924892
Atomization enthalpy at 298.15 K (kcal/mol): -1890.05083291
Atomization free energy at 298.15 K (kcal/mol): -1737.940141274