Molecule SMILES: OC1C(CC=O)NC1=O
Rotational constants A, B, C (GHz): 2.9873, 1.14454, 0.90863
Dipole moment mu (Debye): 2.891
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1238.2135
Zero-point vibrational energy (Hartree): 0.122325
Internal energy at 0 K (Hartree): -475.045165
Internal energy at 298.15 K (Hartree): -475.036128
Enthalpy at 298.15 K (Hartree): -475.035184
Free energy at 298.15 K (Hartree): -475.079764
Heat capacity at 298.15 K (cal/mol K): 31.744
Atomization energy at 0 K (kcal/mol): -1588.7247761641
Atomization energy at 298.15 K (kcal/mol): -1597.2739587801
Atomization enthalpy at 298.15 K (kcal/mol): -1606.1638787831
Atomization free energy at 298.15 K (kcal/mol): -1480.417350273