Molecule SMILES: CCC(O)CC1(C)CO1
Rotational constants A, B, C (GHz): 3.24991, 0.85577, 0.76435
Dipole moment mu (Debye): 2.7822
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1607.1595
Zero-point vibrational energy (Hartree): 0.202848
Internal energy at 0 K (Hartree): -425.415128
Internal energy at 298.15 K (Hartree): -425.404395
Enthalpy at 298.15 K (Hartree): -425.40345
Free energy at 298.15 K (Hartree): -425.451211
Heat capacity at 298.15 K (cal/mol K): 39.494
Atomization energy at 0 K (kcal/mol): -2105.1320526961
Atomization energy at 298.15 K (kcal/mol): -2118.8381042741
Atomization enthalpy at 298.15 K (kcal/mol): -2131.878368803
Atomization free energy at 298.15 K (kcal/mol): -1951.52161455