Molecule SMILES: CCC(CC)CO
Rotational constants A, B, C (GHz): 2.29738, 2.13674, 1.22052
Dipole moment mu (Debye): 1.3442
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 1050.7496
Zero-point vibrational energy (Hartree): 0.193227
Internal energy at 0 K (Hartree): -312.12476
Internal energy at 298.15 K (Hartree): -312.115218
Enthalpy at 298.15 K (Hartree): -312.114274
Free energy at 298.15 K (Hartree): -312.159031
Heat capacity at 298.15 K (cal/mol K): 33.705
Atomization energy at 0 K (kcal/mol): -1867.295474043
Atomization energy at 298.15 K (kcal/mol): -1879.9711558431
Atomization enthalpy at 298.15 K (kcal/mol): -1891.827310889
Atomization free energy at 298.15 K (kcal/mol): -1731.0582500711