Molecule SMILES: COCC(CO)C(N)=O
Rotational constants A, B, C (GHz): 2.1053, 1.12392, 0.80848
Dipole moment mu (Debye): 3.594
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1443.3723
Zero-point vibrational energy (Hartree): 0.169164
Internal energy at 0 K (Hartree): -477.438593
Internal energy at 298.15 K (Hartree): -477.427889
Enthalpy at 298.15 K (Hartree): -477.426944
Free energy at 298.15 K (Hartree): -477.475716
Heat capacity at 298.15 K (cal/mol K): 37.612
Atomization energy at 0 K (kcal/mol): -1834.9191471881
Atomization energy at 298.15 K (kcal/mol): -1845.976483277
Atomization enthalpy at 298.15 K (kcal/mol): -1857.237759791
Atomization free energy at 298.15 K (kcal/mol): -1701.453630469