Molecule SMILES: CC(O)C1(C)CO1
Rotational constants A, B, C (GHz): 3.59461, 2.56585, 1.81671
Dipole moment mu (Debye): 1.7585
Isotropic polarizability alpha (Bohr^3): 59.7
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3467
Electronic spatial extent r2 (Bohr^2): 752.9237
Zero-point vibrational energy (Hartree): 0.146503
Internal energy at 0 K (Hartree): -346.840597
Internal energy at 298.15 K (Hartree): -346.832753
Enthalpy at 298.15 K (Hartree): -346.831808
Free energy at 298.15 K (Hartree): -346.872125
Heat capacity at 298.15 K (cal/mol K): 29.333
Atomization energy at 0 K (kcal/mol): -1552.990021141
Atomization energy at 298.15 K (kcal/mol): -1563.176374738
Atomization enthalpy at 298.15 K (kcal/mol): -1572.659918255
Atomization free energy at 298.15 K (kcal/mol): -1441.517439854