Molecule SMILES: CC12COC1CC2O
Rotational constants A, B, C (GHz): 2.52248, 2.24304, 1.8848
Dipole moment mu (Debye): 1.3861
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 837.0259
Zero-point vibrational energy (Hartree): 0.153474
Internal energy at 0 K (Hartree): -384.904204
Internal energy at 298.15 K (Hartree): -384.896482
Enthalpy at 298.15 K (Hartree): -384.895538
Free energy at 298.15 K (Hartree): -384.936345
Heat capacity at 298.15 K (cal/mol K): 29.509
Atomization energy at 0 K (kcal/mol): -1689.0559351561
Atomization energy at 298.15 K (kcal/mol): -1700.208025104
Atomization enthalpy at 298.15 K (kcal/mol): -1710.284564626
Atomization free energy at 298.15 K (kcal/mol): -1568.840898481