Molecule SMILES: CC1CC2CC1(N2)C#N
Rotational constants A, B, C (GHz): 2.52855, 1.67011, 1.23321
Dipole moment mu (Debye): 4.1391
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1057.8732
Zero-point vibrational energy (Hartree): 0.161692
Internal energy at 0 K (Hartree): -382.065078
Internal energy at 298.15 K (Hartree): -382.05724
Enthalpy at 298.15 K (Hartree): -382.056296
Free energy at 298.15 K (Hartree): -382.097148
Heat capacity at 298.15 K (cal/mol K): 31.045
Atomization energy at 0 K (kcal/mol): -1861.9585099981
Atomization energy at 298.15 K (kcal/mol): -1873.9269891551
Atomization enthalpy at 298.15 K (kcal/mol): -1884.595897173
Atomization free energy at 298.15 K (kcal/mol): -1732.4676352851