Molecule SMILES: CC1CC2(CC2CO)O1
Rotational constants A, B, C (GHz): 2.44665, 1.23782, 0.96954
Dipole moment mu (Debye): 0.3344
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1304.9019
Zero-point vibrational energy (Hartree): 0.180996
Internal energy at 0 K (Hartree): -424.1929
Internal energy at 298.15 K (Hartree): -424.183345
Enthalpy at 298.15 K (Hartree): -424.182401
Free energy at 298.15 K (Hartree): -424.227893
Heat capacity at 298.15 K (cal/mol K): 35.631
Atomization energy at 0 K (kcal/mol): -1966.0246025581
Atomization energy at 298.15 K (kcal/mol): -1978.6927542501
Atomization enthalpy at 298.15 K (kcal/mol): -1990.5476542781
Atomization free energy at 298.15 K (kcal/mol): -1825.1011413741