Molecule SMILES: CC1COC(C)C1O
Rotational constants A, B, C (GHz): 3.38524, 1.75523, 1.35505
Dipole moment mu (Debye): 1.7691
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 983.7259
Zero-point vibrational energy (Hartree): 0.17672
Internal energy at 0 K (Hartree): -386.151581
Internal energy at 298.15 K (Hartree): -386.142858
Enthalpy at 298.15 K (Hartree): -386.141914
Free energy at 298.15 K (Hartree): -386.184426
Heat capacity at 298.15 K (cal/mol K): 32.6
Atomization energy at 0 K (kcal/mol): -1843.9446091351
Atomization energy at 298.15 K (kcal/mol): -1856.245668062
Atomization enthalpy at 298.15 K (kcal/mol): -1867.508199594
Atomization free energy at 298.15 K (kcal/mol): -1710.800377024