Molecule SMILES: C1C2C=C3COCC3C12
Rotational constants A, B, C (GHz): 3.5673, 1.50563, 1.21716
Dipole moment mu (Debye): 1.6051
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1041.6878
Zero-point vibrational energy (Hartree): 0.162508
Internal energy at 0 K (Hartree): -385.880529
Internal energy at 298.15 K (Hartree): -385.873594
Enthalpy at 298.15 K (Hartree): -385.87265
Free energy at 298.15 K (Hartree): -385.911787
Heat capacity at 298.15 K (cal/mol K): 28.31
Atomization energy at 0 K (kcal/mol): -1907.0274613961
Atomization energy at 298.15 K (kcal/mol): -1919.5632086891
Atomization enthalpy at 298.15 K (kcal/mol): -1930.232116707
Atomization free energy at 298.15 K (kcal/mol): -1777.3872395411