Molecule SMILES: N#CC1CC2CCC2N1
Rotational constants A, B, C (GHz): 2.46838, 1.59201, 1.43436
Dipole moment mu (Debye): 3.165
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1015.1632
Zero-point vibrational energy (Hartree): 0.162481
Internal energy at 0 K (Hartree): -382.078241
Internal energy at 298.15 K (Hartree): -382.070506
Enthalpy at 298.15 K (Hartree): -382.069562
Free energy at 298.15 K (Hartree): -382.110654
Heat capacity at 298.15 K (cal/mol K): 30.129
Atomization energy at 0 K (kcal/mol): -1870.218410965
Atomization energy at 298.15 K (kcal/mol): -1882.2515235491
Atomization enthalpy at 298.15 K (kcal/mol): -1892.920431567
Atomization free energy at 298.15 K (kcal/mol): -1740.942771839