Molecule SMILES: CC1OCC=CC1(C)C
Rotational constants A, B, C (GHz): 2.10329, 1.69296, 1.21591
Dipole moment mu (Debye): 1.0161
Isotropic polarizability alpha (Bohr^3): 87.36
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1163.0583
Zero-point vibrational energy (Hartree): 0.205088
Internal energy at 0 K (Hartree): -388.30867
Internal energy at 298.15 K (Hartree): -388.299186
Enthalpy at 298.15 K (Hartree): -388.298242
Free energy at 298.15 K (Hartree): -388.341992
Heat capacity at 298.15 K (cal/mol K): 37.317
Atomization energy at 0 K (kcal/mol): -2175.0045523371
Atomization energy at 298.15 K (kcal/mol): -2189.4949901651
Atomization enthalpy at 298.15 K (kcal/mol): -2202.535882203
Atomization free energy at 298.15 K (kcal/mol): -2019.917585514