Molecule SMILES: OC1C2OC1(C)C21CC1
Rotational constants A, B, C (GHz): 2.81351, 1.43548, 1.26636
Dipole moment mu (Debye): 1.8678
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1083.1299
Zero-point vibrational energy (Hartree): 0.157666
Internal energy at 0 K (Hartree): -422.942691
Internal energy at 298.15 K (Hartree): -422.934325
Enthalpy at 298.15 K (Hartree): -422.933381
Free energy at 298.15 K (Hartree): -422.975137
Heat capacity at 298.15 K (cal/mol K): 33.065
Atomization energy at 0 K (kcal/mol): -1809.3588230911
Atomization energy at 298.15 K (kcal/mol): -1820.995977496
Atomization enthalpy at 298.15 K (kcal/mol): -1831.664885514
Atomization free energy at 298.15 K (kcal/mol): -1680.208058256