Molecule SMILES: CCCOCCC(C)O
Rotational constants A, B, C (GHz): 5.96208, 0.45947, 0.43955
Dipole moment mu (Debye): 1.5916
Isotropic polarizability alpha (Bohr^3): 88.08
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 2589.8154
Zero-point vibrational energy (Hartree): 0.225799
Internal energy at 0 K (Hartree): -426.627833
Internal energy at 298.15 K (Hartree): -426.615883
Enthalpy at 298.15 K (Hartree): -426.614939
Free energy at 298.15 K (Hartree): -426.666318
Heat capacity at 298.15 K (cal/mol K): 41.781
Atomization energy at 0 K (kcal/mol): -2238.2637346271
Atomization energy at 298.15 K (kcal/mol): -2252.98321324
Atomization enthalpy at 298.15 K (kcal/mol): -2267.210097288
Atomization free energy at 298.15 K (kcal/mol): -2072.789611327