Molecule SMILES: COC(C)C(=O)NC=O
Rotational constants A, B, C (GHz): 2.54576, 1.05788, 0.89161
Dipole moment mu (Debye): 5.1709
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1361.4174
Zero-point vibrational energy (Hartree): 0.145098
Internal energy at 0 K (Hartree): -476.263963
Internal energy at 298.15 K (Hartree): -476.25382
Enthalpy at 298.15 K (Hartree): -476.252875
Free energy at 298.15 K (Hartree): -476.299874
Heat capacity at 298.15 K (cal/mol K): 34.741
Atomization energy at 0 K (kcal/mol): -1725.6798704321
Atomization energy at 298.15 K (kcal/mol): -1735.3121335821
Atomization enthalpy at 298.15 K (kcal/mol): -1745.3874180861
Atomization free energy at 298.15 K (kcal/mol): -1604.824774577