Molecule SMILES: N#CC12CC1C=CCC2
Rotational constants A, B, C (GHz): 3.30985, 1.32817, 1.13126
Dipole moment mu (Debye): 4.2632
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1107.3239
Zero-point vibrational energy (Hartree): 0.150266
Internal energy at 0 K (Hartree): -364.835892
Internal energy at 298.15 K (Hartree): -364.828303
Enthalpy at 298.15 K (Hartree): -364.827358
Free energy at 298.15 K (Hartree): -364.867741
Heat capacity at 298.15 K (cal/mol K): 30.058
Atomization energy at 0 K (kcal/mol): -1867.089023582
Atomization energy at 298.15 K (kcal/mol): -1878.3258272451
Atomization enthalpy at 298.15 K (kcal/mol): -1888.401111749
Atomization free energy at 298.15 K (kcal/mol): -1744.453057185