Molecule SMILES: N#CC12C=CC3CC1C23
Rotational constants A, B, C (GHz): 3.77377, 1.50885, 1.26048
Dipole moment mu (Debye): 4.5726
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 982.8999
Zero-point vibrational energy (Hartree): 0.126572
Internal energy at 0 K (Hartree): -363.598669
Internal energy at 298.15 K (Hartree): -363.59205
Enthalpy at 298.15 K (Hartree): -363.591105
Free energy at 298.15 K (Hartree): -363.629483
Heat capacity at 298.15 K (cal/mol K): 27.072
Atomization energy at 0 K (kcal/mol): -1718.572075989
Atomization energy at 298.15 K (kcal/mol): -1728.640457894
Atomization enthalpy at 298.15 K (kcal/mol): -1737.529750388
Atomization free energy at 298.15 K (kcal/mol): -1608.657599549