Molecule SMILES: CC(O)C1CCC(C)O1
Rotational constants A, B, C (GHz): 2.73972, 1.13812, 1.04081
Dipole moment mu (Debye): 1.9402
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1317.9163
Zero-point vibrational energy (Hartree): 0.205576
Internal energy at 0 K (Hartree): -425.44892
Internal energy at 298.15 K (Hartree): -425.439155
Enthalpy at 298.15 K (Hartree): -425.438211
Free energy at 298.15 K (Hartree): -425.483923
Heat capacity at 298.15 K (cal/mol K): 37.004
Atomization energy at 0 K (kcal/mol): -2126.3368368241
Atomization energy at 298.15 K (kcal/mol): -2140.6503171141
Atomization enthalpy at 298.15 K (kcal/mol): -2153.691209152
Atomization free energy at 298.15 K (kcal/mol): -1972.0486889581