Molecule SMILES: COC(C(C)O)C1CC1
Rotational constants A, B, C (GHz): 2.14374, 1.30898, 0.99227
Dipole moment mu (Debye): 2.3492
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1330.3577
Zero-point vibrational energy (Hartree): 0.203664
Internal energy at 0 K (Hartree): -425.401088
Internal energy at 298.15 K (Hartree): -425.390459
Enthalpy at 298.15 K (Hartree): -425.389515
Free energy at 298.15 K (Hartree): -425.437206
Heat capacity at 298.15 K (cal/mol K): 38.899
Atomization energy at 0 K (kcal/mol): -2096.3218263361
Atomization energy at 298.15 K (kcal/mol): -2110.09313885
Atomization enthalpy at 298.15 K (kcal/mol): -2123.134030888
Atomization free energy at 298.15 K (kcal/mol): -1942.733351005