Molecule SMILES: CC1CC2(C)C1C2(C)O
Rotational constants A, B, C (GHz): 2.37736, 1.34768, 1.13053
Dipole moment mu (Debye): 1.2333
Isotropic polarizability alpha (Bohr^3): 86.62
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1246.0413
Zero-point vibrational energy (Hartree): 0.203606
Internal energy at 0 K (Hartree): -388.27166
Internal energy at 298.15 K (Hartree): -388.261667
Enthalpy at 298.15 K (Hartree): -388.260723
Free energy at 298.15 K (Hartree): -388.305419
Heat capacity at 298.15 K (cal/mol K): 38.922
Atomization energy at 0 K (kcal/mol): -2151.7804442471
Atomization energy at 298.15 K (kcal/mol): -2165.9514799941
Atomization enthalpy at 298.15 K (kcal/mol): -2178.992372032
Atomization free energy at 298.15 K (kcal/mol): -1996.967698857