Molecule SMILES: CC(CO)CCO
Rotational constants A, B, C (GHz): 6.24888, 1.09834, 0.98985
Dipole moment mu (Debye): 0.1428
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.337
Electronic spatial extent r2 (Bohr^2): 1170.6891
Zero-point vibrational energy (Hartree): 0.169582
Internal energy at 0 K (Hartree): -348.046805
Internal energy at 298.15 K (Hartree): -348.037437
Enthalpy at 298.15 K (Hartree): -348.036493
Free energy at 298.15 K (Hartree): -348.080947
Heat capacity at 298.15 K (cal/mol K): 32.45
Atomization energy at 0 K (kcal/mol): -1682.0447770991
Atomization energy at 298.15 K (kcal/mol): -1693.051912468
Atomization enthalpy at 298.15 K (kcal/mol): -1703.722075504
Atomization free energy at 298.15 K (kcal/mol): -1558.841542566