Molecule SMILES: OC12CC3(C1)CCOC23
Rotational constants A, B, C (GHz): 3.3464, 1.5214, 1.28802
Dipole moment mu (Debye): 2.5918
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1022.4616
Zero-point vibrational energy (Hartree): 0.160553
Internal energy at 0 K (Hartree): -422.957236
Internal energy at 298.15 K (Hartree): -422.949761
Enthalpy at 298.15 K (Hartree): -422.948816
Free energy at 298.15 K (Hartree): -422.988906
Heat capacity at 298.15 K (cal/mol K): 30.323
Atomization energy at 0 K (kcal/mol): -1818.4859414961
Atomization energy at 298.15 K (kcal/mol): -1830.6822064201
Atomization enthalpy at 298.15 K (kcal/mol): -1841.350486929
Atomization free energy at 298.15 K (kcal/mol): -1688.848229677