Molecule SMILES: COC1C(=O)CNC1=O
Rotational constants A, B, C (GHz): 2.21237, 1.70089, 0.99877
Dipole moment mu (Debye): 2.8471
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1138.5304
Zero-point vibrational energy (Hartree): 0.123357
Internal energy at 0 K (Hartree): -475.059237
Internal energy at 298.15 K (Hartree): -475.05054
Enthalpy at 298.15 K (Hartree): -475.049595
Free energy at 298.15 K (Hartree): -475.093258
Heat capacity at 298.15 K (cal/mol K): 30.85
Atomization energy at 0 K (kcal/mol): -1597.5550828121
Atomization energy at 298.15 K (kcal/mol): -1606.317618488
Atomization enthalpy at 298.15 K (kcal/mol): -1615.206910982
Atomization free energy at 298.15 K (kcal/mol): -1488.884956719