Molecule SMILES: N#CC12CCCC1CN2
Rotational constants A, B, C (GHz): 2.6034, 1.51702, 1.27327
Dipole moment mu (Debye): 5.1617
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1066.3034
Zero-point vibrational energy (Hartree): 0.162186
Internal energy at 0 K (Hartree): -382.080789
Internal energy at 298.15 K (Hartree): -382.07301
Enthalpy at 298.15 K (Hartree): -382.072066
Free energy at 298.15 K (Hartree): -382.113005
Heat capacity at 298.15 K (cal/mol K): 30.552
Atomization energy at 0 K (kcal/mol): -1871.817303897
Atomization energy at 298.15 K (kcal/mol): -1883.8228060851
Atomization enthalpy at 298.15 K (kcal/mol): -1894.491714103
Atomization free energy at 298.15 K (kcal/mol): -1742.418045498