Molecule SMILES: CC1CC2(C)NC12C#N
Rotational constants A, B, C (GHz): 1.95301, 1.74597, 1.10992
Dipole moment mu (Debye): 3.6179
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1160.6715
Zero-point vibrational energy (Hartree): 0.158933
Internal energy at 0 K (Hartree): -382.057602
Internal energy at 298.15 K (Hartree): -382.048609
Enthalpy at 298.15 K (Hartree): -382.047665
Free energy at 298.15 K (Hartree): -382.090964
Heat capacity at 298.15 K (cal/mol K): 33.903
Atomization energy at 0 K (kcal/mol): -1857.267252714
Atomization energy at 298.15 K (kcal/mol): -1868.5109589761
Atomization enthalpy at 298.15 K (kcal/mol): -1879.179866994
Atomization free energy at 298.15 K (kcal/mol): -1728.5871196291