Molecule SMILES: N#CC1CC2CC1C2
Rotational constants A, B, C (GHz): 4.59159, 1.63126, 1.55545
Dipole moment mu (Debye): 4.2286
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.3047
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.3403
Electronic spatial extent r2 (Bohr^2): 867.5807
Zero-point vibrational energy (Hartree): 0.145719
Internal energy at 0 K (Hartree): -326.736789
Internal energy at 298.15 K (Hartree): -326.730414
Enthalpy at 298.15 K (Hartree): -326.72947
Free energy at 298.15 K (Hartree): -326.767259
Heat capacity at 298.15 K (cal/mol K): 25.455
Atomization energy at 0 K (kcal/mol): -1708.749050103
Atomization energy at 298.15 K (kcal/mol): -1719.858469439
Atomization enthalpy at 298.15 K (kcal/mol): -1729.342012956
Atomization free energy at 298.15 K (kcal/mol): -1594.3748672