Molecule SMILES: N=COCC(=O)CC=O
Rotational constants A, B, C (GHz): 4.32796, 0.6869, 0.66901
Dipole moment mu (Debye): 2.4114
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1656.0105
Zero-point vibrational energy (Hartree): 0.120445
Internal energy at 0 K (Hartree): -475.031975
Internal energy at 298.15 K (Hartree): -475.022229
Enthalpy at 298.15 K (Hartree): -475.021285
Free energy at 298.15 K (Hartree): -475.068897
Heat capacity at 298.15 K (cal/mol K): 32.437
Atomization energy at 0 K (kcal/mol): -1580.447932454
Atomization energy at 298.15 K (kcal/mol): -1588.552211189
Atomization enthalpy at 298.15 K (kcal/mol): -1597.442131192
Atomization free energy at 298.15 K (kcal/mol): -1473.59820997