Molecule SMILES: CC(C)OC1COC1=O
Rotational constants A, B, C (GHz): 3.0903, 1.06868, 0.83465
Dipole moment mu (Debye): 3.6083
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1384.5065
Zero-point vibrational energy (Hartree): 0.157231
Internal energy at 0 K (Hartree): -460.182663
Internal energy at 298.15 K (Hartree): -460.173245
Enthalpy at 298.15 K (Hartree): -460.172301
Free energy at 298.15 K (Hartree): -460.21766
Heat capacity at 298.15 K (cal/mol K): 33.834
Atomization energy at 0 K (kcal/mol): -1823.2675600761
Atomization energy at 298.15 K (kcal/mol): -1834.243947504
Atomization enthalpy at 298.15 K (kcal/mol): -1844.912855522
Atomization free energy at 298.15 K (kcal/mol): -1695.4615470281