Molecule SMILES: CCC(C)C(O)C(C)O
Rotational constants A, B, C (GHz): 2.79958, 0.8852, 0.80503
Dipole moment mu (Debye): 2.2263
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1609.6524
Zero-point vibrational energy (Hartree): 0.226158
Internal energy at 0 K (Hartree): -426.636503
Internal energy at 298.15 K (Hartree): -426.624828
Enthalpy at 298.15 K (Hartree): -426.623884
Free energy at 298.15 K (Hartree): -426.673397
Heat capacity at 298.15 K (cal/mol K): 43.032
Atomization energy at 0 K (kcal/mol): -2243.7042376571
Atomization energy at 298.15 K (kcal/mol): -2258.596281245
Atomization enthalpy at 298.15 K (kcal/mol): -2272.823165293
Atomization free energy at 298.15 K (kcal/mol): -2077.2317475381