Molecule SMILES: CC1COC(=O)C1(C)O
Rotational constants A, B, C (GHz): 2.27529, 1.6558, 1.2227
Dipole moment mu (Debye): 3.4169
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1084.0019
Zero-point vibrational energy (Hartree): 0.158317
Internal energy at 0 K (Hartree): -460.216757
Internal energy at 298.15 K (Hartree): -460.207668
Enthalpy at 298.15 K (Hartree): -460.206723
Free energy at 298.15 K (Hartree): -460.250034
Heat capacity at 298.15 K (cal/mol K): 34.387
Atomization energy at 0 K (kcal/mol): -1844.661851922
Atomization energy at 298.15 K (kcal/mol): -1855.8446898111
Atomization enthalpy at 298.15 K (kcal/mol): -1866.5129703201
Atomization free energy at 298.15 K (kcal/mol): -1715.7765233941