Molecule SMILES: CC1(O)COC2CC1C2
Rotational constants A, B, C (GHz): 2.59761, 1.57213, 1.50639
Dipole moment mu (Debye): 1.7439
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1023.1054
Zero-point vibrational energy (Hartree): 0.183462
Internal energy at 0 K (Hartree): -424.212664
Internal energy at 298.15 K (Hartree): -424.204553
Enthalpy at 298.15 K (Hartree): -424.203609
Free energy at 298.15 K (Hartree): -424.244512
Heat capacity at 298.15 K (cal/mol K): 33.428
Atomization energy at 0 K (kcal/mol): -1978.4266904341
Atomization energy at 298.15 K (kcal/mol): -1992.000965122
Atomization enthalpy at 298.15 K (kcal/mol): -2003.85586515
Atomization free energy at 298.15 K (kcal/mol): -1835.529713445