Molecule SMILES: CC1(CO1)C1CC(O)C1
Rotational constants A, B, C (GHz): 2.68633, 1.34455, 1.20265
Dipole moment mu (Debye): 3.467
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1151.3013
Zero-point vibrational energy (Hartree): 0.181843
Internal energy at 0 K (Hartree): -424.198218
Internal energy at 298.15 K (Hartree): -424.189379
Enthalpy at 298.15 K (Hartree): -424.188434
Free energy at 298.15 K (Hartree): -424.231468
Heat capacity at 298.15 K (cal/mol K): 34.675
Atomization energy at 0 K (kcal/mol): -1969.3616954201
Atomization energy at 298.15 K (kcal/mol): -1982.479143556
Atomization enthalpy at 298.15 K (kcal/mol): -1994.333416075
Atomization free energy at 298.15 K (kcal/mol): -1827.344486049