Molecule SMILES: COC12CC1CC(C)=C2
Rotational constants A, B, C (GHz): 3.24519, 1.16985, 0.97403
Dipole moment mu (Debye): 1.0817
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1304.7235
Zero-point vibrational energy (Hartree): 0.181645
Internal energy at 0 K (Hartree): -387.083796
Internal energy at 298.15 K (Hartree): -387.07473
Enthalpy at 298.15 K (Hartree): -387.073785
Free energy at 298.15 K (Hartree): -387.117268
Heat capacity at 298.15 K (cal/mol K): 34.705
Atomization energy at 0 K (kcal/mol): -2034.2367133851
Atomization energy at 298.15 K (kcal/mol): -2047.212344487
Atomization enthalpy at 298.15 K (kcal/mol): -2059.066617006
Atomization free energy at 298.15 K (kcal/mol): -1892.614834684