Molecule SMILES: NC(=O)C1CC(O1)C=O
Rotational constants A, B, C (GHz): 4.88969, 0.84825, 0.7798
Dipole moment mu (Debye): 1.8876
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1401.4143
Zero-point vibrational energy (Hartree): 0.122671
Internal energy at 0 K (Hartree): -475.042163
Internal energy at 298.15 K (Hartree): -475.033133
Enthalpy at 298.15 K (Hartree): -475.032189
Free energy at 298.15 K (Hartree): -475.07746
Heat capacity at 298.15 K (cal/mol K): 31.525
Atomization energy at 0 K (kcal/mol): -1586.8409941461
Atomization energy at 298.15 K (kcal/mol): -1595.3945693251
Atomization enthalpy at 298.15 K (kcal/mol): -1604.284489328
Atomization free energy at 298.15 K (kcal/mol): -1478.971569537