Molecule SMILES: CC1(O)COCC=C1
Rotational constants A, B, C (GHz): 3.43347, 1.83057, 1.58775
Dipole moment mu (Debye): 1.8576
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 887.0769
Zero-point vibrational energy (Hartree): 0.153879
Internal energy at 0 K (Hartree): -384.946266
Internal energy at 298.15 K (Hartree): -384.938535
Enthalpy at 298.15 K (Hartree): -384.937591
Free energy at 298.15 K (Hartree): -384.977752
Heat capacity at 298.15 K (cal/mol K): 30.212
Atomization energy at 0 K (kcal/mol): -1715.450218714
Atomization energy at 298.15 K (kcal/mol): -1726.596661081
Atomization enthalpy at 298.15 K (kcal/mol): -1736.673200603
Atomization free energy at 298.15 K (kcal/mol): -1594.824163644