Molecule SMILES: COC(C)C1COC1=O
Rotational constants A, B, C (GHz): 3.00888, 1.07833, 0.84854
Dipole moment mu (Debye): 3.6792
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1361.8915
Zero-point vibrational energy (Hartree): 0.157565
Internal energy at 0 K (Hartree): -460.180404
Internal energy at 298.15 K (Hartree): -460.17086
Enthalpy at 298.15 K (Hartree): -460.169916
Free energy at 298.15 K (Hartree): -460.215473
Heat capacity at 298.15 K (cal/mol K): 33.675
Atomization energy at 0 K (kcal/mol): -1821.8500172451
Atomization energy at 298.15 K (kcal/mol): -1832.747338539
Atomization enthalpy at 298.15 K (kcal/mol): -1843.416246557
Atomization free energy at 298.15 K (kcal/mol): -1694.0891848451