Molecule SMILES: CC12CCC(N1)C2C#N
Rotational constants A, B, C (GHz): 2.7466, 1.54142, 1.21626
Dipole moment mu (Debye): 5.2919
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1073.4703
Zero-point vibrational energy (Hartree): 0.161496
Internal energy at 0 K (Hartree): -382.072872
Internal energy at 298.15 K (Hartree): -382.064973
Enthalpy at 298.15 K (Hartree): -382.064029
Free energy at 298.15 K (Hartree): -382.104954
Heat capacity at 298.15 K (cal/mol K): 31.193
Atomization energy at 0 K (kcal/mol): -1866.8493151441
Atomization energy at 298.15 K (kcal/mol): -1878.7795162521
Atomization enthalpy at 298.15 K (kcal/mol): -1889.44842427
Atomization free energy at 298.15 K (kcal/mol): -1737.3659705391