Molecule SMILES: COC1OC2(C)CC1C2
Rotational constants A, B, C (GHz): 3.17993, 1.29678, 1.12778
Dipole moment mu (Debye): 0.7878
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0937
HOMO-LUMO gap (Hartree): 0.3379
Electronic spatial extent r2 (Bohr^2): 1187.3222
Zero-point vibrational energy (Hartree): 0.18235
Internal energy at 0 K (Hartree): -424.212675
Internal energy at 298.15 K (Hartree): -424.204074
Enthalpy at 298.15 K (Hartree): -424.20313
Free energy at 298.15 K (Hartree): -424.245652
Heat capacity at 298.15 K (cal/mol K): 33.483
Atomization energy at 0 K (kcal/mol): -1978.433593033
Atomization energy at 298.15 K (kcal/mol): -1991.700388311
Atomization enthalpy at 298.15 K (kcal/mol): -2003.555288339
Atomization free energy at 298.15 K (kcal/mol): -1836.245073705