Molecule SMILES: CN1CC=CC1CC#N
Rotational constants A, B, C (GHz): 3.10759, 1.20231, 0.92485
Dipole moment mu (Debye): 4.3268
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1258.1321
Zero-point vibrational energy (Hartree): 0.159606
Internal energy at 0 K (Hartree): -382.08308
Internal energy at 298.15 K (Hartree): -382.074216
Enthalpy at 298.15 K (Hartree): -382.073271
Free energy at 298.15 K (Hartree): -382.117108
Heat capacity at 298.15 K (cal/mol K): 32.563
Atomization energy at 0 K (kcal/mol): -1873.254927016
Atomization energy at 298.15 K (kcal/mol): -1884.579581939
Atomization enthalpy at 298.15 K (kcal/mol): -1895.247862448
Atomization free energy at 298.15 K (kcal/mol): -1744.992714925