Molecule SMILES: CCC(CO)C(C)(C)O
Rotational constants A, B, C (GHz): 1.66809, 1.36213, 0.94315
Dipole moment mu (Debye): 1.8386
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1423.2803
Zero-point vibrational energy (Hartree): 0.225182
Internal energy at 0 K (Hartree): -426.628469
Internal energy at 298.15 K (Hartree): -426.616581
Enthalpy at 298.15 K (Hartree): -426.615637
Free energy at 298.15 K (Hartree): -426.665325
Heat capacity at 298.15 K (cal/mol K): 43.986
Atomization energy at 0 K (kcal/mol): -2238.6628303511
Atomization energy at 298.15 K (kcal/mol): -2253.421214522
Atomization enthalpy at 298.15 K (kcal/mol): -2267.64809857
Atomization free energy at 298.15 K (kcal/mol): -2072.16649489