Molecule SMILES: N#CC1CC2CC=CC12
Rotational constants A, B, C (GHz): 3.21392, 1.36646, 1.14881
Dipole moment mu (Debye): 4.2976
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1093.3964
Zero-point vibrational energy (Hartree): 0.150222
Internal energy at 0 K (Hartree): -364.832946
Internal energy at 298.15 K (Hartree): -364.825521
Enthalpy at 298.15 K (Hartree): -364.824577
Free energy at 298.15 K (Hartree): -364.865139
Heat capacity at 298.15 K (cal/mol K): 28.963
Atomization energy at 0 K (kcal/mol): -1865.240382068
Atomization energy at 298.15 K (kcal/mol): -1876.580097207
Atomization enthalpy at 298.15 K (kcal/mol): -1886.65600922
Atomization free energy at 298.15 K (kcal/mol): -1742.820278767