Molecule SMILES: CC(=O)NC1CN(C1)C
Rotational constants A, B, C (GHz): 4.99295, 0.7132, 0.69461
Dipole moment mu (Debye): 3.8724
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1715.1542
Zero-point vibrational energy (Hartree): 0.181326
Internal energy at 0 K (Hartree): -420.417844
Internal energy at 298.15 K (Hartree): -420.407647
Enthalpy at 298.15 K (Hartree): -420.406702
Free energy at 298.15 K (Hartree): -420.45558
Heat capacity at 298.15 K (cal/mol K): 35.867
Atomization energy at 0 K (kcal/mol): -1946.303877215
Atomization energy at 298.15 K (kcal/mol): -1958.56854062
Atomization enthalpy at 298.15 K (kcal/mol): -1970.422813139
Atomization free energy at 298.15 K (kcal/mol): -1806.741483052