Molecule SMILES: COC1(C)COC1=O
Rotational constants A, B, C (GHz): 2.82786, 1.92103, 1.61577
Dipole moment mu (Debye): 3.3113
Isotropic polarizability alpha (Bohr^3): 60.55
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 875.8489
Zero-point vibrational energy (Hartree): 0.128693
Internal energy at 0 K (Hartree): -420.889445
Internal energy at 298.15 K (Hartree): -420.881094
Enthalpy at 298.15 K (Hartree): -420.880149
Free energy at 298.15 K (Hartree): -420.922292
Heat capacity at 298.15 K (cal/mol K): 29.428
Atomization energy at 0 K (kcal/mol): -1543.4612969761
Atomization energy at 298.15 K (kcal/mol): -1552.440950766
Atomization enthalpy at 298.15 K (kcal/mol): -1561.330870769
Atomization free energy at 298.15 K (kcal/mol): -1436.804219755