Molecule SMILES: CC(=O)C1(C)OCC=C1
Rotational constants A, B, C (GHz): 2.52237, 1.45478, 1.27559
Dipole moment mu (Debye): 2.6462
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1096.3907
Zero-point vibrational energy (Hartree): 0.156747
Internal energy at 0 K (Hartree): -423.054559
Internal energy at 298.15 K (Hartree): -423.045261
Enthalpy at 298.15 K (Hartree): -423.044316
Free energy at 298.15 K (Hartree): -423.088949
Heat capacity at 298.15 K (cal/mol K): 34.18
Atomization energy at 0 K (kcal/mol): -1879.556999903
Atomization energy at 298.15 K (kcal/mol): -1890.60931592
Atomization enthalpy at 298.15 K (kcal/mol): -1901.277596429
Atomization free energy at 298.15 K (kcal/mol): -1751.626112564