Molecule SMILES: CC1OC(=O)NC1C=O
Rotational constants A, B, C (GHz): 2.16401, 1.66745, 1.11958
Dipole moment mu (Debye): 5.6026
Isotropic polarizability alpha (Bohr^3): 65.23
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1086.7644
Zero-point vibrational energy (Hartree): 0.124137
Internal energy at 0 K (Hartree): -475.083252
Internal energy at 298.15 K (Hartree): -475.074971
Enthalpy at 298.15 K (Hartree): -475.074027
Free energy at 298.15 K (Hartree): -475.11675
Heat capacity at 298.15 K (cal/mol K): 29.976
Atomization energy at 0 K (kcal/mol): -1612.6247114471
Atomization energy at 298.15 K (kcal/mol): -1621.648290867
Atomization enthalpy at 298.15 K (kcal/mol): -1630.53821087
Atomization free energy at 298.15 K (kcal/mol): -1503.6263981471