Molecule SMILES: CC1(CO1)C(=O)CCO
Rotational constants A, B, C (GHz): 3.16281, 0.91736, 0.76886
Dipole moment mu (Debye): 1.1314
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1496.1424
Zero-point vibrational energy (Hartree): 0.155538
Internal energy at 0 K (Hartree): -460.155746
Internal energy at 298.15 K (Hartree): -460.145512
Enthalpy at 298.15 K (Hartree): -460.144568
Free energy at 298.15 K (Hartree): -460.19186
Heat capacity at 298.15 K (cal/mol K): 35.958
Atomization energy at 0 K (kcal/mol): -1806.3769003231
Atomization energy at 298.15 K (kcal/mol): -1816.841240407
Atomization enthalpy at 298.15 K (kcal/mol): -1827.510148425
Atomization free energy at 298.15 K (kcal/mol): -1679.2718148281