Molecule SMILES: CC(=NC)OC(=O)C=O
Rotational constants A, B, C (GHz): 4.29538, 0.80449, 0.76913
Dipole moment mu (Debye): 4.1075
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0887
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 1504.1373
Zero-point vibrational energy (Hartree): 0.119516
Internal energy at 0 K (Hartree): -475.049065
Internal energy at 298.15 K (Hartree): -475.038908
Enthalpy at 298.15 K (Hartree): -475.037964
Free energy at 298.15 K (Hartree): -475.085679
Heat capacity at 298.15 K (cal/mol K): 33.689
Atomization energy at 0 K (kcal/mol): -1591.172061264
Atomization energy at 298.15 K (kcal/mol): -1599.0184338
Atomization enthalpy at 298.15 K (kcal/mol): -1607.908353803
Atomization free energy at 298.15 K (kcal/mol): -1484.129066008