Molecule SMILES: CC1OCCC(=O)C=C1
Rotational constants A, B, C (GHz): 3.02484, 1.24449, 0.95412
Dipole moment mu (Debye): 3.1907
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1246.7137
Zero-point vibrational energy (Hartree): 0.159451
Internal energy at 0 K (Hartree): -423.051073
Internal energy at 298.15 K (Hartree): -423.042545
Enthalpy at 298.15 K (Hartree): -423.041601
Free energy at 298.15 K (Hartree): -423.084663
Heat capacity at 298.15 K (cal/mol K): 32.171
Atomization energy at 0 K (kcal/mol): -1877.369503529
Atomization energy at 298.15 K (kcal/mol): -1888.9050014761
Atomization enthalpy at 298.15 K (kcal/mol): -1899.573909494
Atomization free energy at 298.15 K (kcal/mol): -1748.9366089901