Molecule SMILES: CC1C2CCNC12C#N
Rotational constants A, B, C (GHz): 2.32526, 1.54025, 1.19918
Dipole moment mu (Debye): 3.8859
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1113.9017
Zero-point vibrational energy (Hartree): 0.161117
Internal energy at 0 K (Hartree): -382.075282
Internal energy at 298.15 K (Hartree): -382.06689
Enthalpy at 298.15 K (Hartree): -382.065945
Free energy at 298.15 K (Hartree): -382.108093
Heat capacity at 298.15 K (cal/mol K): 32.139
Atomization energy at 0 K (kcal/mol): -1868.361611834
Atomization energy at 298.15 K (kcal/mol): -1879.9824510051
Atomization enthalpy at 298.15 K (kcal/mol): -1890.650731514
Atomization free energy at 298.15 K (kcal/mol): -1739.3357212901