Molecule SMILES: COC12CC1(CO)OC2
Rotational constants A, B, C (GHz): 3.15308, 1.10134, 0.95539
Dipole moment mu (Debye): 2.5435
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1289.372
Zero-point vibrational energy (Hartree): 0.156993
Internal energy at 0 K (Hartree): -460.094799
Internal energy at 298.15 K (Hartree): -460.085325
Enthalpy at 298.15 K (Hartree): -460.084381
Free energy at 298.15 K (Hartree): -460.129776
Heat capacity at 298.15 K (cal/mol K): 34.156
Atomization energy at 0 K (kcal/mol): -1768.1321093001
Atomization energy at 298.15 K (kcal/mol): -1779.0733562241
Atomization enthalpy at 298.15 K (kcal/mol): -1789.7422642421
Atomization free energy at 298.15 K (kcal/mol): -1640.3135460721