Molecule SMILES: CC(CCO)CNC=O
Rotational constants A, B, C (GHz): 4.52971, 0.58256, 0.56617
Dipole moment mu (Debye): 4.2014
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1976.7207
Zero-point vibrational energy (Hartree): 0.192461
Internal energy at 0 K (Hartree): -441.509425
Internal energy at 298.15 K (Hartree): -441.498238
Enthalpy at 298.15 K (Hartree): -441.497294
Free energy at 298.15 K (Hartree): -441.547423
Heat capacity at 298.15 K (cal/mol K): 38.73
Atomization energy at 0 K (kcal/mol): -2015.7000975251
Atomization energy at 298.15 K (kcal/mol): -2028.232079764
Atomization enthalpy at 298.15 K (kcal/mol): -2040.6799757971
Atomization free energy at 298.15 K (kcal/mol): -1869.668713081