Molecule SMILES: CC(CO)C1OCC=C1
Rotational constants A, B, C (GHz): 3.71422, 0.95753, 0.90291
Dipole moment mu (Debye): 1.0206
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1373.7333
Zero-point vibrational energy (Hartree): 0.18152
Internal energy at 0 K (Hartree): -424.224637
Internal energy at 298.15 K (Hartree): -424.214977
Enthalpy at 298.15 K (Hartree): -424.214032
Free energy at 298.15 K (Hartree): -424.259519
Heat capacity at 298.15 K (cal/mol K): 35.24
Atomization energy at 0 K (kcal/mol): -1985.939855691
Atomization energy at 298.15 K (kcal/mol): -1998.542118938
Atomization enthalpy at 298.15 K (kcal/mol): -2010.396391457
Atomization free energy at 298.15 K (kcal/mol): -1844.946741008