Molecule SMILES: COC12C(N)C1OC2=O
Rotational constants A, B, C (GHz): 2.10704, 1.67192, 1.25636
Dipole moment mu (Debye): 3.7405
Isotropic polarizability alpha (Bohr^3): 65.18
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1055.1858
Zero-point vibrational energy (Hartree): 0.122749
Internal energy at 0 K (Hartree): -474.985274
Internal energy at 298.15 K (Hartree): -474.976466
Enthalpy at 298.15 K (Hartree): -474.975522
Free energy at 298.15 K (Hartree): -475.01908
Heat capacity at 298.15 K (cal/mol K): 31.557
Atomization energy at 0 K (kcal/mol): -1551.1426346451
Atomization energy at 298.15 K (kcal/mol): -1559.835516822
Atomization enthalpy at 298.15 K (kcal/mol): -1568.725436825
Atomization free energy at 298.15 K (kcal/mol): -1442.337594117