Molecule SMILES: CC1(O)C2CC(C2)C1O
Rotational constants A, B, C (GHz): 2.13216, 1.8646, 1.47097
Dipole moment mu (Debye): 1.466
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1018.665
Zero-point vibrational energy (Hartree): 0.183056
Internal energy at 0 K (Hartree): -424.215175
Internal energy at 298.15 K (Hartree): -424.206703
Enthalpy at 298.15 K (Hartree): -424.205759
Free energy at 298.15 K (Hartree): -424.247293
Heat capacity at 298.15 K (cal/mol K): 34.665
Atomization energy at 0 K (kcal/mol): -1980.0023655331
Atomization energy at 298.15 K (kcal/mol): -1993.3501094721
Atomization enthalpy at 298.15 K (kcal/mol): -2005.2050095
Atomization free energy at 298.15 K (kcal/mol): -1837.2748159741