Molecule SMILES: CC1=CCOCC1C=O
Rotational constants A, B, C (GHz): 2.30455, 1.5099, 1.06417
Dipole moment mu (Debye): 2.7161
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1168.8508
Zero-point vibrational energy (Hartree): 0.158687
Internal energy at 0 K (Hartree): -423.044876
Internal energy at 298.15 K (Hartree): -423.036084
Enthalpy at 298.15 K (Hartree): -423.03514
Free energy at 298.15 K (Hartree): -423.078519
Heat capacity at 298.15 K (cal/mol K): 32.454
Atomization energy at 0 K (kcal/mol): -1873.4808302561
Atomization energy at 298.15 K (kcal/mol): -1884.8506658271
Atomization enthalpy at 298.15 K (kcal/mol): -1895.5195738451
Atomization free energy at 298.15 K (kcal/mol): -1745.081193694