Molecule SMILES: CC1=C(C(=O)OC1)C=O
Rotational constants A, B, C (GHz): 2.27992, 1.65887, 0.97182
Dipole moment mu (Debye): 4.5739
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0861
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 1137.9497
Zero-point vibrational energy (Hartree): 0.111436
Internal energy at 0 K (Hartree): -457.832445
Internal energy at 298.15 K (Hartree): -457.82405
Enthalpy at 298.15 K (Hartree): -457.823106
Free energy at 298.15 K (Hartree): -457.865917
Heat capacity at 298.15 K (cal/mol K): 29.499
Atomization energy at 0 K (kcal/mol): -1604.1878529421
Atomization energy at 298.15 K (kcal/mol): -1612.251971101
Atomization enthalpy at 298.15 K (kcal/mol): -1620.5488950991
Atomization free energy at 298.15 K (kcal/mol): -1502.1668122131