Molecule SMILES: CC12OC1C1COCC21
Rotational constants A, B, C (GHz): 3.4339, 1.45368, 1.24902
Dipole moment mu (Debye): 2.7389
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1053.1564
Zero-point vibrational energy (Hartree): 0.160309
Internal energy at 0 K (Hartree): -422.992166
Internal energy at 298.15 K (Hartree): -422.984543
Enthalpy at 298.15 K (Hartree): -422.983598
Free energy at 298.15 K (Hartree): -423.024084
Heat capacity at 298.15 K (cal/mol K): 29.986
Atomization energy at 0 K (kcal/mol): -1840.4048308661
Atomization energy at 298.15 K (kcal/mol): -1852.5082244581
Atomization enthalpy at 298.15 K (kcal/mol): -1863.176504967
Atomization free energy at 298.15 K (kcal/mol): -1710.9227412791