Molecule SMILES: CC1(C)NC2CC12C#N
Rotational constants A, B, C (GHz): 2.28058, 1.59334, 1.27087
Dipole moment mu (Debye): 3.3984
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1083.0356
Zero-point vibrational energy (Hartree): 0.158858
Internal energy at 0 K (Hartree): -382.051185
Internal energy at 298.15 K (Hartree): -382.0424
Enthalpy at 298.15 K (Hartree): -382.041455
Free energy at 298.15 K (Hartree): -382.084055
Heat capacity at 298.15 K (cal/mol K): 34.034
Atomization energy at 0 K (kcal/mol): -1853.240527461
Atomization energy at 298.15 K (kcal/mol): -1864.614755595
Atomization enthalpy at 298.15 K (kcal/mol): -1875.283036104
Atomization free energy at 298.15 K (kcal/mol): -1724.251659948