Molecule SMILES: COC1C(C)COC1=O
Rotational constants A, B, C (GHz): 2.06159, 1.7128, 1.06769
Dipole moment mu (Debye): 3.4836
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1165.0472
Zero-point vibrational energy (Hartree): 0.158862
Internal energy at 0 K (Hartree): -460.198974
Internal energy at 298.15 K (Hartree): -460.189808
Enthalpy at 298.15 K (Hartree): -460.188864
Free energy at 298.15 K (Hartree): -460.233093
Heat capacity at 298.15 K (cal/mol K): 32.986
Atomization energy at 0 K (kcal/mol): -1833.5028593751
Atomization energy at 298.15 K (kcal/mol): -1844.6373790711
Atomization enthalpy at 298.15 K (kcal/mol): -1855.306287089
Atomization free energy at 298.15 K (kcal/mol): -1705.145893425