Molecule SMILES: COC1CC(=O)NC1=O
Rotational constants A, B, C (GHz): 3.28958, 1.2111, 0.92106
Dipole moment mu (Debye): 1.7539
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1216.5137
Zero-point vibrational energy (Hartree): 0.124364
Internal energy at 0 K (Hartree): -475.091845
Internal energy at 298.15 K (Hartree): -475.083408
Enthalpy at 298.15 K (Hartree): -475.082463
Free energy at 298.15 K (Hartree): -475.125839
Heat capacity at 298.15 K (cal/mol K): 30.199
Atomization energy at 0 K (kcal/mol): -1618.0168962841
Atomization energy at 298.15 K (kcal/mol): -1626.9425843
Atomization enthalpy at 298.15 K (kcal/mol): -1635.831876794
Atomization free energy at 298.15 K (kcal/mol): -1509.329827448