Molecule SMILES: CCCC(C)C(O)CO
Rotational constants A, B, C (GHz): 3.31549, 0.69583, 0.60354
Dipole moment mu (Debye): 2.4367
Isotropic polarizability alpha (Bohr^3): 85.76
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1923.7497
Zero-point vibrational energy (Hartree): 0.226902
Internal energy at 0 K (Hartree): -426.631315
Internal energy at 298.15 K (Hartree): -426.619795
Enthalpy at 298.15 K (Hartree): -426.618851
Free energy at 298.15 K (Hartree): -426.668446
Heat capacity at 298.15 K (cal/mol K): 42.043
Atomization energy at 0 K (kcal/mol): -2240.448720965
Atomization energy at 298.15 K (kcal/mol): -2255.4380284481
Atomization enthalpy at 298.15 K (kcal/mol): -2269.6649124961
Atomization free energy at 298.15 K (kcal/mol): -2074.1249504791