Molecule SMILES: COC12CC(C1)(C2)OC
Rotational constants A, B, C (GHz): 4.54815, 0.94674, 0.93886
Dipole moment mu (Debye): 1.0552
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 1360.0565
Zero-point vibrational energy (Hartree): 0.181194
Internal energy at 0 K (Hartree): -424.160163
Internal energy at 298.15 K (Hartree): -424.150934
Enthalpy at 298.15 K (Hartree): -424.14999
Free energy at 298.15 K (Hartree): -424.194274
Heat capacity at 298.15 K (cal/mol K): 34.612
Atomization energy at 0 K (kcal/mol): -1945.4818404251
Atomization energy at 298.15 K (kcal/mol): -1958.3545600511
Atomization enthalpy at 298.15 K (kcal/mol): -1970.209460079
Atomization free energy at 298.15 K (kcal/mol): -1804.004916303