Molecule SMILES: CC1(O)COCC11CC1
Rotational constants A, B, C (GHz): 2.06843, 1.81599, 1.35142
Dipole moment mu (Debye): 1.4347
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1065.5091
Zero-point vibrational energy (Hartree): 0.181859
Internal energy at 0 K (Hartree): -424.215259
Internal energy at 298.15 K (Hartree): -424.206173
Enthalpy at 298.15 K (Hartree): -424.205228
Free energy at 298.15 K (Hartree): -424.248791
Heat capacity at 298.15 K (cal/mol K): 35.185
Atomization energy at 0 K (kcal/mol): -1980.0550762891
Atomization energy at 298.15 K (kcal/mol): -1993.017529702
Atomization enthalpy at 298.15 K (kcal/mol): -2004.871802221
Atomization free energy at 298.15 K (kcal/mol): -1838.214824456