Molecule SMILES: CC(N)(C#N)C1(C)CC1
Rotational constants A, B, C (GHz): 2.1937, 1.41401, 1.26298
Dipole moment mu (Debye): 2.8553
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1154.8398
Zero-point vibrational energy (Hartree): 0.181438
Internal energy at 0 K (Hartree): -383.272243
Internal energy at 298.15 K (Hartree): -383.262199
Enthalpy at 298.15 K (Hartree): -383.261255
Free energy at 298.15 K (Hartree): -383.306569
Heat capacity at 298.15 K (cal/mol K): 38.303
Atomization energy at 0 K (kcal/mol): -1991.613792069
Atomization energy at 298.15 K (kcal/mol): -2003.97509186
Atomization enthalpy at 298.15 K (kcal/mol): -2015.829991888
Atomization free energy at 298.15 K (kcal/mol): -1850.167615888