Molecule SMILES: CC1C(C)N1CCC#N
Rotational constants A, B, C (GHz): 3.10198, 0.79557, 0.74388
Dipole moment mu (Debye): 4.4179
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1609.2389
Zero-point vibrational energy (Hartree): 0.181091
Internal energy at 0 K (Hartree): -383.261169
Internal energy at 298.15 K (Hartree): -383.250858
Enthalpy at 298.15 K (Hartree): -383.249913
Free energy at 298.15 K (Hartree): -383.297342
Heat capacity at 298.15 K (cal/mol K): 36.709
Atomization energy at 0 K (kcal/mol): -1984.664757403
Atomization energy at 298.15 K (kcal/mol): -1996.8585122911
Atomization enthalpy at 298.15 K (kcal/mol): -2008.71278481
Atomization free energy at 298.15 K (kcal/mol): -1844.3775903451