Molecule SMILES: COCC1(C)OC1CO
Rotational constants A, B, C (GHz): 2.87134, 0.86652, 0.73839
Dipole moment mu (Debye): 2.3993
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1601.1369
Zero-point vibrational energy (Hartree): 0.179066
Internal energy at 0 K (Hartree): -461.326516
Internal energy at 298.15 K (Hartree): -461.315738
Enthalpy at 298.15 K (Hartree): -461.314793
Free energy at 298.15 K (Hartree): -461.36331
Heat capacity at 298.15 K (cal/mol K): 37.765
Atomization energy at 0 K (kcal/mol): -1913.1939923391
Atomization energy at 298.15 K (kcal/mol): -1925.0940730151
Atomization enthalpy at 298.15 K (kcal/mol): -1936.9483455341
Atomization free energy at 298.15 K (kcal/mol): -1773.144651192