Molecule SMILES: CC12CCOC1C2O
Rotational constants A, B, C (GHz): 2.65894, 2.31161, 1.73133
Dipole moment mu (Debye): 1.875
Isotropic polarizability alpha (Bohr^3): 66.74
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 846.2159
Zero-point vibrational energy (Hartree): 0.154278
Internal energy at 0 K (Hartree): -384.925218
Internal energy at 298.15 K (Hartree): -384.917666
Enthalpy at 298.15 K (Hartree): -384.916722
Free energy at 298.15 K (Hartree): -384.956617
Heat capacity at 298.15 K (cal/mol K): 29.278
Atomization energy at 0 K (kcal/mol): -1702.242409282
Atomization energy at 298.15 K (kcal/mol): -1713.50117576
Atomization enthalpy at 298.15 K (kcal/mol): -1723.577715282
Atomization free energy at 298.15 K (kcal/mol): -1581.561760929