Molecule SMILES: CC1=CCNC1(C)C#N
Rotational constants A, B, C (GHz): 1.96721, 1.62664, 1.35098
Dipole moment mu (Debye): 3.215
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1097.8889
Zero-point vibrational energy (Hartree): 0.159103
Internal energy at 0 K (Hartree): -382.095725
Internal energy at 298.15 K (Hartree): -382.086523
Enthalpy at 298.15 K (Hartree): -382.085578
Free energy at 298.15 K (Hartree): -382.12931
Heat capacity at 298.15 K (cal/mol K): 34.362
Atomization energy at 0 K (kcal/mol): -1881.1897783211
Atomization energy at 298.15 K (kcal/mol): -1892.3023352021
Atomization enthalpy at 298.15 K (kcal/mol): -1902.970615711
Atomization free energy at 298.15 K (kcal/mol): -1752.649579743