Molecule SMILES: N#CC1=CCCC2CC12
Rotational constants A, B, C (GHz): 2.97264, 1.36873, 1.00753
Dipole moment mu (Debye): 4.7896
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1169.7348
Zero-point vibrational energy (Hartree): 0.150252
Internal energy at 0 K (Hartree): -364.836626
Internal energy at 298.15 K (Hartree): -364.828929
Enthalpy at 298.15 K (Hartree): -364.827985
Free energy at 298.15 K (Hartree): -364.868925
Heat capacity at 298.15 K (cal/mol K): 29.882
Atomization energy at 0 K (kcal/mol): -1867.549615188
Atomization energy at 298.15 K (kcal/mol): -1878.7186478791
Atomization enthalpy at 298.15 K (kcal/mol): -1888.794559892
Atomization free energy at 298.15 K (kcal/mol): -1745.196027841