Molecule SMILES: CCC12COCC1(C)O2
Rotational constants A, B, C (GHz): 2.44098, 1.49359, 1.08721
Dipole moment mu (Debye): 2.5038
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1199.0377
Zero-point vibrational energy (Hartree): 0.181265
Internal energy at 0 K (Hartree): -424.226746
Internal energy at 298.15 K (Hartree): -424.217423
Enthalpy at 298.15 K (Hartree): -424.216479
Free energy at 298.15 K (Hartree): -424.260785
Heat capacity at 298.15 K (cal/mol K): 34.855
Atomization energy at 0 K (kcal/mol): -1987.2632721721
Atomization energy at 298.15 K (kcal/mol): -2000.077005952
Atomization enthalpy at 298.15 K (kcal/mol): -2011.93190598
Atomization free energy at 298.15 K (kcal/mol): -1845.741167402