Molecule SMILES: COCCC(=O)NC=O
Rotational constants A, B, C (GHz): 7.00866, 0.57601, 0.53762
Dipole moment mu (Debye): 4.5731
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1985.6165
Zero-point vibrational energy (Hartree): 0.14489
Internal energy at 0 K (Hartree): -476.258604
Internal energy at 298.15 K (Hartree): -476.248209
Enthalpy at 298.15 K (Hartree): -476.247264
Free energy at 298.15 K (Hartree): -476.296016
Heat capacity at 298.15 K (cal/mol K): 34.344
Atomization energy at 0 K (kcal/mol): -1722.3170497011
Atomization energy at 298.15 K (kcal/mol): -1731.791180583
Atomization enthalpy at 298.15 K (kcal/mol): -1741.866465087
Atomization free energy at 298.15 K (kcal/mol): -1602.4038448551