Molecule SMILES: N#CC1CC=CC2CC12
Rotational constants A, B, C (GHz): 3.15212, 1.3705, 1.06623
Dipole moment mu (Debye): 4.0015
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1123.9978
Zero-point vibrational energy (Hartree): 0.150322
Internal energy at 0 K (Hartree): -364.831731
Internal energy at 298.15 K (Hartree): -364.82416
Enthalpy at 298.15 K (Hartree): -364.823216
Free energy at 298.15 K (Hartree): -364.863782
Heat capacity at 298.15 K (cal/mol K): 29.782
Atomization energy at 0 K (kcal/mol): -1864.477958633
Atomization energy at 298.15 K (kcal/mol): -1875.7260574581
Atomization enthalpy at 298.15 K (kcal/mol): -1885.801969471
Atomization free energy at 298.15 K (kcal/mol): -1741.968749054