Molecule SMILES: CC1(C)OC2C3OC3C12
Rotational constants A, B, C (GHz): 3.21941, 1.55877, 1.38569
Dipole moment mu (Debye): 2.6478
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1005.1891
Zero-point vibrational energy (Hartree): 0.157699
Internal energy at 0 K (Hartree): -422.959277
Internal energy at 298.15 K (Hartree): -422.951334
Enthalpy at 298.15 K (Hartree): -422.95039
Free energy at 298.15 K (Hartree): -422.991121
Heat capacity at 298.15 K (cal/mol K): 31.822
Atomization energy at 0 K (kcal/mol): -1819.7666873651
Atomization energy at 298.15 K (kcal/mol): -1831.669278077
Atomization enthalpy at 298.15 K (kcal/mol): -1842.3381860951
Atomization free energy at 298.15 K (kcal/mol): -1690.2381621121