Molecule SMILES: N#CC1=CCC2CC12
Rotational constants A, B, C (GHz): 4.67343, 1.6117, 1.30439
Dipole moment mu (Debye): 4.6091
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 914.3592
Zero-point vibrational energy (Hartree): 0.120988
Internal energy at 0 K (Hartree): -325.545176
Internal energy at 298.15 K (Hartree): -325.538663
Enthalpy at 298.15 K (Hartree): -325.537719
Free energy at 298.15 K (Hartree): -325.575805
Heat capacity at 298.15 K (cal/mol K): 25.235
Atomization energy at 0 K (kcal/mol): -1588.852788
Atomization energy at 298.15 K (kcal/mol): -1598.098505606
Atomization enthalpy at 298.15 K (kcal/mol): -1606.396057113
Atomization free energy at 298.15 K (kcal/mol): -1487.9493408