Molecule SMILES: CC(=O)C(CO)C(N)=O
Rotational constants A, B, C (GHz): 1.95778, 1.43603, 0.96405
Dipole moment mu (Debye): 4.2017
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1245.0807
Zero-point vibrational energy (Hartree): 0.145102
Internal energy at 0 K (Hartree): -476.273326
Internal energy at 298.15 K (Hartree): -476.263028
Enthalpy at 298.15 K (Hartree): -476.262084
Free energy at 298.15 K (Hartree): -476.309502
Heat capacity at 298.15 K (cal/mol K): 36.283
Atomization energy at 0 K (kcal/mol): -1731.5552371991
Atomization energy at 298.15 K (kcal/mol): -1741.0902364541
Atomization enthalpy at 298.15 K (kcal/mol): -1751.1661484671
Atomization free energy at 298.15 K (kcal/mol): -1610.866431229