Molecule SMILES: CC(C)(C)CCO
Rotational constants A, B, C (GHz): 4.10653, 1.40201, 1.38219
Dipole moment mu (Debye): 1.3499
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1017.7512
Zero-point vibrational energy (Hartree): 0.192336
Internal energy at 0 K (Hartree): -312.125621
Internal energy at 298.15 K (Hartree): -312.11614
Enthalpy at 298.15 K (Hartree): -312.115196
Free energy at 298.15 K (Hartree): -312.159175
Heat capacity at 298.15 K (cal/mol K): 34.638
Atomization energy at 0 K (kcal/mol): -1867.8357592921
Atomization energy at 298.15 K (kcal/mol): -1880.549719141
Atomization enthalpy at 298.15 K (kcal/mol): -1892.405874187
Atomization free energy at 298.15 K (kcal/mol): -1731.148611367