Molecule SMILES: CC1(CCNC1=O)C#N
Rotational constants A, B, C (GHz): 2.0341, 1.64265, 1.4085
Dipole moment mu (Debye): 5.2942
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1035.9141
Zero-point vibrational energy (Hartree): 0.137143
Internal energy at 0 K (Hartree): -418.073774
Internal energy at 298.15 K (Hartree): -418.065166
Enthalpy at 298.15 K (Hartree): -418.064222
Free energy at 298.15 K (Hartree): -418.106976
Heat capacity at 298.15 K (cal/mol K): 31.689
Atomization energy at 0 K (kcal/mol): -1731.0820954131
Atomization energy at 298.15 K (kcal/mol): -1740.789659643
Atomization enthalpy at 298.15 K (kcal/mol): -1750.272575651
Atomization free energy at 298.15 K (kcal/mol): -1615.416498988