Molecule SMILES: CC1N(C)C(=O)NC1=O
Rotational constants A, B, C (GHz): 2.43129, 1.6285, 1.04087
Dipole moment mu (Debye): 2.54
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1124.3155
Zero-point vibrational energy (Hartree): 0.136435
Internal energy at 0 K (Hartree): -455.241998
Internal energy at 298.15 K (Hartree): -455.233112
Enthalpy at 298.15 K (Hartree): -455.232167
Free energy at 298.15 K (Hartree): -455.275794
Heat capacity at 298.15 K (cal/mol K): 31.861
Atomization energy at 0 K (kcal/mol): -1699.9683166661
Atomization energy at 298.15 K (kcal/mol): -1709.500805885
Atomization enthalpy at 298.15 K (kcal/mol): -1718.983094384
Atomization free energy at 298.15 K (kcal/mol): -1584.419436915