Molecule SMILES: CC1COC2C3CC12O3
Rotational constants A, B, C (GHz): 2.68295, 1.77417, 1.34353
Dipole moment mu (Debye): 1.6781
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1003.2507
Zero-point vibrational energy (Hartree): 0.1596
Internal energy at 0 K (Hartree): -422.927875
Internal energy at 298.15 K (Hartree): -422.920353
Enthalpy at 298.15 K (Hartree): -422.919409
Free energy at 298.15 K (Hartree): -422.959665
Heat capacity at 298.15 K (cal/mol K): 30.131
Atomization energy at 0 K (kcal/mol): -1800.061649747
Atomization energy at 298.15 K (kcal/mol): -1812.228421748
Atomization enthalpy at 298.15 K (kcal/mol): -1822.897329766
Atomization free energy at 298.15 K (kcal/mol): -1670.499239008