Molecule SMILES: C1CC2COCC=C2C1
Rotational constants A, B, C (GHz): 3.31126, 1.37701, 1.03438
Dipole moment mu (Debye): 1.5119
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1185.7191
Zero-point vibrational energy (Hartree): 0.18593
Internal energy at 0 K (Hartree): -387.114896
Internal energy at 298.15 K (Hartree): -387.107252
Enthalpy at 298.15 K (Hartree): -387.106308
Free energy at 298.15 K (Hartree): -387.147007
Heat capacity at 298.15 K (cal/mol K): 30.634
Atomization energy at 0 K (kcal/mol): -2053.752243285
Atomization energy at 298.15 K (kcal/mol): -2067.6201921851
Atomization enthalpy at 298.15 K (kcal/mol): -2079.475092213
Atomization free energy at 298.15 K (kcal/mol): -1911.276324835