Molecule SMILES: CCOC(=O)NC=O
Rotational constants A, B, C (GHz): 7.42526, 0.9513, 0.85224
Dipole moment mu (Debye): 5.0684
Isotropic polarizability alpha (Bohr^3): 61.07
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1300.9501
Zero-point vibrational energy (Hartree): 0.117402
Internal energy at 0 K (Hartree): -437.00171
Internal energy at 298.15 K (Hartree): -436.992948
Enthalpy at 298.15 K (Hartree): -436.992004
Free energy at 298.15 K (Hartree): -437.036212
Heat capacity at 298.15 K (cal/mol K): 29.176
Atomization energy at 0 K (kcal/mol): -1465.3044235171
Atomization energy at 298.15 K (kcal/mol): -1473.1369908551
Atomization enthalpy at 298.15 K (kcal/mol): -1481.434542362
Atomization free energy at 298.15 K (kcal/mol): -1366.063247658