Molecule SMILES: N#CC1CC=CC=CC1
Rotational constants A, B, C (GHz): 2.12331, 1.60413, 1.38326
Dipole moment mu (Debye): 3.995
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1054.8678
Zero-point vibrational energy (Hartree): 0.149963
Internal energy at 0 K (Hartree): -364.841664
Internal energy at 298.15 K (Hartree): -364.833576
Enthalpy at 298.15 K (Hartree): -364.832632
Free energy at 298.15 K (Hartree): -364.875101
Heat capacity at 298.15 K (cal/mol K): 30.423
Atomization energy at 0 K (kcal/mol): -1870.71100553
Atomization energy at 298.15 K (kcal/mol): -1881.634682202
Atomization enthalpy at 298.15 K (kcal/mol): -1891.710594215
Atomization free energy at 298.15 K (kcal/mol): -1749.071523425