Molecule SMILES: NC(=O)CC1(CO1)C=O
Rotational constants A, B, C (GHz): 2.47103, 1.30667, 1.05823
Dipole moment mu (Debye): 4.6378
Isotropic polarizability alpha (Bohr^3): 66.28
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1163.6363
Zero-point vibrational energy (Hartree): 0.121187
Internal energy at 0 K (Hartree): -475.040687
Internal energy at 298.15 K (Hartree): -475.031202
Enthalpy at 298.15 K (Hartree): -475.030258
Free energy at 298.15 K (Hartree): -475.075943
Heat capacity at 298.15 K (cal/mol K): 33.144
Atomization energy at 0 K (kcal/mol): -1585.914790862
Atomization energy at 298.15 K (kcal/mol): -1594.1828494461
Atomization enthalpy at 298.15 K (kcal/mol): -1603.072769449
Atomization free energy at 298.15 K (kcal/mol): -1478.019638384