Molecule SMILES: CC(O)C1OCC1(C)C
Rotational constants A, B, C (GHz): 2.31391, 1.2852, 1.03725
Dipole moment mu (Debye): 1.136
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1298.3445
Zero-point vibrational energy (Hartree): 0.203157
Internal energy at 0 K (Hartree): -425.416564
Internal energy at 298.15 K (Hartree): -425.406026
Enthalpy at 298.15 K (Hartree): -425.405082
Free energy at 298.15 K (Hartree): -425.451877
Heat capacity at 298.15 K (cal/mol K): 39.281
Atomization energy at 0 K (kcal/mol): -2106.0331556201
Atomization energy at 298.15 K (kcal/mol): -2119.861571453
Atomization enthalpy at 298.15 K (kcal/mol): -2132.902463491
Atomization free energy at 298.15 K (kcal/mol): -1951.939535544