Molecule SMILES: CC(O)CC1OCC=C1
Rotational constants A, B, C (GHz): 3.82123, 0.96408, 0.82547
Dipole moment mu (Debye): 3.2288
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1439.2102
Zero-point vibrational energy (Hartree): 0.182102
Internal energy at 0 K (Hartree): -424.234452
Internal energy at 298.15 K (Hartree): -424.225245
Enthalpy at 298.15 K (Hartree): -424.224301
Free energy at 298.15 K (Hartree): -424.268908
Heat capacity at 298.15 K (cal/mol K): 34.589
Atomization energy at 0 K (kcal/mol): -1992.098856526
Atomization energy at 298.15 K (kcal/mol): -2004.98538135
Atomization enthalpy at 298.15 K (kcal/mol): -2016.8402813781
Atomization free energy at 298.15 K (kcal/mol): -1850.8384230091