Molecule SMILES: CC(C)(C#N)NC1CC1
Rotational constants A, B, C (GHz): 3.03628, 0.97335, 0.92226
Dipole moment mu (Debye): 4.2593
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1388.7691
Zero-point vibrational energy (Hartree): 0.181008
Internal energy at 0 K (Hartree): -383.259115
Internal energy at 298.15 K (Hartree): -383.249048
Enthalpy at 298.15 K (Hartree): -383.248104
Free energy at 298.15 K (Hartree): -383.294301
Heat capacity at 298.15 K (cal/mol K): 37.63
Atomization energy at 0 K (kcal/mol): -1983.375853917
Atomization energy at 298.15 K (kcal/mol): -1995.7227210011
Atomization enthalpy at 298.15 K (kcal/mol): -2007.577621029
Atomization free energy at 298.15 K (kcal/mol): -1842.4693354761