Molecule SMILES: CC(O)C1(C)CCOC1
Rotational constants A, B, C (GHz): 2.20526, 1.516, 1.24509
Dipole moment mu (Debye): 2.1867
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1162.6327
Zero-point vibrational energy (Hartree): 0.205922
Internal energy at 0 K (Hartree): -425.436069
Internal energy at 298.15 K (Hartree): -425.426482
Enthalpy at 298.15 K (Hartree): -425.425538
Free energy at 298.15 K (Hartree): -425.470058
Heat capacity at 298.15 K (cal/mol K): 37.082
Atomization energy at 0 K (kcal/mol): -2118.272718665
Atomization energy at 298.15 K (kcal/mol): -2132.6978955571
Atomization enthalpy at 298.15 K (kcal/mol): -2145.738787595
Atomization free energy at 298.15 K (kcal/mol): -1963.3482766731