Molecule SMILES: CC1CCOC(CO)C1
Rotational constants A, B, C (GHz): 3.15904, 1.00989, 0.80901
Dipole moment mu (Debye): 2.6199
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3375
Electronic spatial extent r2 (Bohr^2): 1471.4712
Zero-point vibrational energy (Hartree): 0.206922
Internal energy at 0 K (Hartree): -425.444115
Internal energy at 298.15 K (Hartree): -425.434829
Enthalpy at 298.15 K (Hartree): -425.433885
Free energy at 298.15 K (Hartree): -425.477889
Heat capacity at 298.15 K (cal/mol K): 35.965
Atomization energy at 0 K (kcal/mol): -2123.3216560791
Atomization energy at 298.15 K (kcal/mol): -2137.93571318
Atomization enthalpy at 298.15 K (kcal/mol): -2150.976605218
Atomization free energy at 298.15 K (kcal/mol): -1968.262299652