Molecule SMILES: CC1(COC(=O)O1)C
Rotational constants A, B, C (GHz): 3.78472, 1.66204, 1.55629
Dipole moment mu (Debye): 5.3093
Isotropic polarizability alpha (Bohr^3): 60.5
HOMO energy (Hartree): -0.2871
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 885.7893
Zero-point vibrational energy (Hartree): 0.129969
Internal energy at 0 K (Hartree): -420.943691
Internal energy at 298.15 K (Hartree): -420.93603
Enthalpy at 298.15 K (Hartree): -420.935085
Free energy at 298.15 K (Hartree): -420.975661
Heat capacity at 298.15 K (cal/mol K): 28.248
Atomization energy at 0 K (kcal/mol): -1577.5011501901
Atomization energy at 298.15 K (kcal/mol): -1586.91378519
Atomization enthalpy at 298.15 K (kcal/mol): -1595.8037051931
Atomization free energy at 298.15 K (kcal/mol): -1470.293747576