Molecule SMILES: C1C2COCC1C=C2
Rotational constants A, B, C (GHz): 3.01207, 2.63065, 2.19549
Dipole moment mu (Debye): 1.1388
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 738.7575
Zero-point vibrational energy (Hartree): 0.157755
Internal energy at 0 K (Hartree): -347.810327
Internal energy at 298.15 K (Hartree): -347.804331
Enthalpy at 298.15 K (Hartree): -347.803387
Free energy at 298.15 K (Hartree): -347.839962
Heat capacity at 298.15 K (cal/mol K): 25.238
Atomization energy at 0 K (kcal/mol): -1766.823125526
Atomization energy at 298.15 K (kcal/mol): -1779.058923517
Atomization enthalpy at 298.15 K (kcal/mol): -1789.135463039
Atomization free energy at 298.15 K (kcal/mol): -1645.291574969