Molecule SMILES: CC1OCCC=C1C=O
Rotational constants A, B, C (GHz): 2.69044, 1.38382, 0.99524
Dipole moment mu (Debye): 3.39
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1202.3946
Zero-point vibrational energy (Hartree): 0.15926
Internal energy at 0 K (Hartree): -423.054334
Internal energy at 298.15 K (Hartree): -423.045814
Enthalpy at 298.15 K (Hartree): -423.04487
Free energy at 298.15 K (Hartree): -423.087479
Heat capacity at 298.15 K (cal/mol K): 32.159
Atomization energy at 0 K (kcal/mol): -1879.4158103781
Atomization energy at 298.15 K (kcal/mol): -1890.9563283971
Atomization enthalpy at 298.15 K (kcal/mol): -1901.625236415
Atomization free energy at 298.15 K (kcal/mol): -1750.703674334