Molecule SMILES: CC(C)CC(O)CCO
Rotational constants A, B, C (GHz): 3.73981, 0.59316, 0.58096
Dipole moment mu (Debye): 0.269
Isotropic polarizability alpha (Bohr^3): 86.16
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 2060.6236
Zero-point vibrational energy (Hartree): 0.225915
Internal energy at 0 K (Hartree): -426.630398
Internal energy at 298.15 K (Hartree): -426.618471
Enthalpy at 298.15 K (Hartree): -426.617527
Free energy at 298.15 K (Hartree): -426.668351
Heat capacity at 298.15 K (cal/mol K): 42.757
Atomization energy at 0 K (kcal/mol): -2239.8732952121
Atomization energy at 298.15 K (kcal/mol): -2254.6072065321
Atomization enthalpy at 298.15 K (kcal/mol): -2268.83409058
Atomization free energy at 298.15 K (kcal/mol): -2074.065337124