Molecule SMILES: COC(=O)CC(C)O
Rotational constants A, B, C (GHz): 5.2291, 1.04836, 0.90782
Dipole moment mu (Debye): 2.9911
Isotropic polarizability alpha (Bohr^3): 65.58
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1283.6433
Zero-point vibrational energy (Hartree): 0.151731
Internal energy at 0 K (Hartree): -422.118347
Internal energy at 298.15 K (Hartree): -422.109008
Enthalpy at 298.15 K (Hartree): -422.108064
Free energy at 298.15 K (Hartree): -422.153026
Heat capacity at 298.15 K (cal/mol K): 32.638
Atomization energy at 0 K (kcal/mol): -1686.7567421801
Atomization energy at 298.15 K (kcal/mol): -1696.893522566
Atomization enthalpy at 298.15 K (kcal/mol): -1706.970062088
Atomization free energy at 298.15 K (kcal/mol): -1567.878299675