Molecule SMILES: N#CC12CC(C1)C=CC2
Rotational constants A, B, C (GHz): 3.52089, 1.41214, 1.20167
Dipole moment mu (Debye): 4.083
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1048.0028
Zero-point vibrational energy (Hartree): 0.150475
Internal energy at 0 K (Hartree): -364.829069
Internal energy at 298.15 K (Hartree): -364.821891
Enthalpy at 298.15 K (Hartree): -364.820947
Free energy at 298.15 K (Hartree): -364.860375
Heat capacity at 298.15 K (cal/mol K): 29.209
Atomization energy at 0 K (kcal/mol): -1862.807529675
Atomization energy at 298.15 K (kcal/mol): -1874.302239537
Atomization enthalpy at 298.15 K (kcal/mol): -1884.37815155
Atomization free energy at 298.15 K (kcal/mol): -1739.830825891