Molecule SMILES: CC1CC(C#N)C2CN12
Rotational constants A, B, C (GHz): 3.34042, 1.20122, 1.03498
Dipole moment mu (Debye): 3.255
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1194.6622
Zero-point vibrational energy (Hartree): 0.161084
Internal energy at 0 K (Hartree): -382.074968
Internal energy at 298.15 K (Hartree): -382.066811
Enthalpy at 298.15 K (Hartree): -382.065867
Free energy at 298.15 K (Hartree): -382.107678
Heat capacity at 298.15 K (cal/mol K): 31.444
Atomization energy at 0 K (kcal/mol): -1868.164574008
Atomization energy at 298.15 K (kcal/mol): -1879.932877794
Atomization enthalpy at 298.15 K (kcal/mol): -1890.601785812
Atomization free energy at 298.15 K (kcal/mol): -1739.0753050551