Molecule SMILES: CCC(C)(C)CO
Rotational constants A, B, C (GHz): 4.21306, 1.59526, 1.58608
Dipole moment mu (Debye): 1.3701
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 930.2807
Zero-point vibrational energy (Hartree): 0.19263
Internal energy at 0 K (Hartree): -312.126404
Internal energy at 298.15 K (Hartree): -312.116983
Enthalpy at 298.15 K (Hartree): -312.116038
Free energy at 298.15 K (Hartree): -312.159466
Heat capacity at 298.15 K (cal/mol K): 34.624
Atomization energy at 0 K (kcal/mol): -1868.327098839
Atomization energy at 298.15 K (kcal/mol): -1881.0787092281
Atomization enthalpy at 298.15 K (kcal/mol): -1892.934236765
Atomization free energy at 298.15 K (kcal/mol): -1731.3312164861