Molecule SMILES: N#CC1(CN1)C1CC1
Rotational constants A, B, C (GHz): 3.31419, 1.77776, 1.3455
Dipole moment mu (Debye): 2.9201
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 928.3706
Zero-point vibrational energy (Hartree): 0.131422
Internal energy at 0 K (Hartree): -342.756659
Internal energy at 298.15 K (Hartree): -342.74915
Enthalpy at 298.15 K (Hartree): -342.748206
Free energy at 298.15 K (Hartree): -342.788616
Heat capacity at 298.15 K (cal/mol K): 28.011
Atomization energy at 0 K (kcal/mol): -1572.613482589
Atomization energy at 298.15 K (kcal/mol): -1582.122126466
Atomization enthalpy at 298.15 K (kcal/mol): -1591.012673978
Atomization free energy at 298.15 K (kcal/mol): -1465.549779536