Molecule SMILES: N#CC1C=CC2CC1C2
Rotational constants A, B, C (GHz): 3.29525, 1.41435, 1.24245
Dipole moment mu (Debye): 4.202
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1045.2369
Zero-point vibrational energy (Hartree): 0.150886
Internal energy at 0 K (Hartree): -364.823434
Internal energy at 298.15 K (Hartree): -364.81633
Enthalpy at 298.15 K (Hartree): -364.815386
Free energy at 298.15 K (Hartree): -364.854909
Heat capacity at 298.15 K (cal/mol K): 28.642
Atomization energy at 0 K (kcal/mol): -1859.27151646
Atomization energy at 298.15 K (kcal/mol): -1870.812661988
Atomization enthalpy at 298.15 K (kcal/mol): -1880.888574001
Atomization free energy at 298.15 K (kcal/mol): -1736.400861697