Molecule SMILES: CC1C2COC(C)OC12
Rotational constants A, B, C (GHz): 2.70403, 1.41339, 1.28694
Dipole moment mu (Debye): 1.5369
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1122.9463
Zero-point vibrational energy (Hartree): 0.182909
Internal energy at 0 K (Hartree): -424.222232
Internal energy at 298.15 K (Hartree): -424.213544
Enthalpy at 298.15 K (Hartree): -424.2126
Free energy at 298.15 K (Hartree): -424.255221
Heat capacity at 298.15 K (cal/mol K): 33.563
Atomization energy at 0 K (kcal/mol): -1984.4306965461
Atomization energy at 298.15 K (kcal/mol): -1997.6428985411
Atomization enthalpy at 298.15 K (kcal/mol): -2009.4977985691
Atomization free energy at 298.15 K (kcal/mol): -1842.249707326