Molecule SMILES: CC(O)C(C)CNC=O
Rotational constants A, B, C (GHz): 3.29805, 0.79302, 0.7006
Dipole moment mu (Debye): 4.212
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1654.239
Zero-point vibrational energy (Hartree): 0.192042
Internal energy at 0 K (Hartree): -441.51598
Internal energy at 298.15 K (Hartree): -441.504925
Enthalpy at 298.15 K (Hartree): -441.503981
Free energy at 298.15 K (Hartree): -441.553129
Heat capacity at 298.15 K (cal/mol K): 39.429
Atomization energy at 0 K (kcal/mol): -2019.8134190201
Atomization energy at 298.15 K (kcal/mol): -2032.4282324471
Atomization enthalpy at 298.15 K (kcal/mol): -2044.87612848
Atomization free energy at 298.15 K (kcal/mol): -1873.2492794351