Molecule SMILES: CC1OCCC(C=O)=C1
Rotational constants A, B, C (GHz): 3.16607, 1.10949, 0.86862
Dipole moment mu (Debye): 2.7529
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1330.7939
Zero-point vibrational energy (Hartree): 0.159009
Internal energy at 0 K (Hartree): -423.056157
Internal energy at 298.15 K (Hartree): -423.047521
Enthalpy at 298.15 K (Hartree): -423.046577
Free energy at 298.15 K (Hartree): -423.08962
Heat capacity at 298.15 K (cal/mol K): 32.246
Atomization energy at 0 K (kcal/mol): -1880.5597592851
Atomization energy at 298.15 K (kcal/mol): -1892.0274862601
Atomization enthalpy at 298.15 K (kcal/mol): -1902.696394278
Atomization free energy at 298.15 K (kcal/mol): -1752.0471711031