Molecule SMILES: OCC1CCC=C1C=O
Rotational constants A, B, C (GHz): 1.88733, 1.54379, 0.92855
Dipole moment mu (Debye): 2.7095
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1263.7328
Zero-point vibrational energy (Hartree): 0.159214
Internal energy at 0 K (Hartree): -423.051415
Internal energy at 298.15 K (Hartree): -423.042408
Enthalpy at 298.15 K (Hartree): -423.041464
Free energy at 298.15 K (Hartree): -423.085595
Heat capacity at 298.15 K (cal/mol K): 32.837
Atomization energy at 0 K (kcal/mol): -1877.5841116071
Atomization energy at 298.15 K (kcal/mol): -1888.8190327431
Atomization enthalpy at 298.15 K (kcal/mol): -1899.487940761
Atomization free energy at 298.15 K (kcal/mol): -1749.5214473781