Molecule SMILES: N#CC1C2CC1CCC2
Rotational constants A, B, C (GHz): 3.53433, 1.23121, 1.13142
Dipole moment mu (Debye): 4.4616
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2901
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1147.0866
Zero-point vibrational energy (Hartree): 0.174814
Internal energy at 0 K (Hartree): -366.034359
Internal energy at 298.15 K (Hartree): -366.026825
Enthalpy at 298.15 K (Hartree): -366.025881
Free energy at 298.15 K (Hartree): -366.06621
Heat capacity at 298.15 K (cal/mol K): 30.214
Atomization energy at 0 K (kcal/mol): -1991.286232371
Atomization energy at 298.15 K (kcal/mol): -2004.334654517
Atomization enthalpy at 298.15 K (kcal/mol): -2015.59655854
Atomization free energy at 298.15 K (kcal/mol): -1855.28055922