Molecule SMILES: CCCC(C)(C)CO
Rotational constants A, B, C (GHz): 3.82944, 0.98058, 0.96087
Dipole moment mu (Debye): 1.299
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 1382.0187
Zero-point vibrational energy (Hartree): 0.220618
Internal energy at 0 K (Hartree): -351.415036
Internal energy at 298.15 K (Hartree): -351.40412
Enthalpy at 298.15 K (Hartree): -351.403175
Free energy at 298.15 K (Hartree): -351.450514
Heat capacity at 298.15 K (cal/mol K): 39.693
Atomization energy at 0 K (kcal/mol): -2145.255605665
Atomization energy at 298.15 K (kcal/mol): -2159.73537584
Atomization enthalpy at 298.15 K (kcal/mol): -2173.369263883
Atomization free energy at 298.15 K (kcal/mol): -1987.2777048791