Molecule SMILES: CCOC1CC=C(C)C1
Rotational constants A, B, C (GHz): 4.843, 0.75205, 0.68109
Dipole moment mu (Debye): 0.7326
Isotropic polarizability alpha (Bohr^3): 89.71
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1748.3797
Zero-point vibrational energy (Hartree): 0.204741
Internal energy at 0 K (Hartree): -388.309953
Internal energy at 298.15 K (Hartree): -388.299908
Enthalpy at 298.15 K (Hartree): -388.298964
Free energy at 298.15 K (Hartree): -388.34562
Heat capacity at 298.15 K (cal/mol K): 36.781
Atomization energy at 0 K (kcal/mol): -2175.8096463841
Atomization energy at 298.15 K (kcal/mol): -2189.948051663
Atomization enthalpy at 298.15 K (kcal/mol): -2202.988943701
Atomization free energy at 298.15 K (kcal/mol): -2022.194188166