Molecule SMILES: CC12OC1COC2(C)C
Rotational constants A, B, C (GHz): 2.06365, 1.88551, 1.44441
Dipole moment mu (Debye): 2.2976
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1046.7882
Zero-point vibrational energy (Hartree): 0.180447
Internal energy at 0 K (Hartree): -424.229762
Internal energy at 298.15 K (Hartree): -424.220575
Enthalpy at 298.15 K (Hartree): -424.219631
Free energy at 298.15 K (Hartree): -424.262788
Heat capacity at 298.15 K (cal/mol K): 35.697
Atomization energy at 0 K (kcal/mol): -1989.1558393161
Atomization energy at 298.15 K (kcal/mol): -2002.0549143201
Atomization enthalpy at 298.15 K (kcal/mol): -2013.909814348
Atomization free energy at 298.15 K (kcal/mol): -1846.9980679291