Molecule SMILES: CCC(C)CCC(C)O
Rotational constants A, B, C (GHz): 3.79768, 0.56939, 0.55551
Dipole moment mu (Debye): 1.4177
Isotropic polarizability alpha (Bohr^3): 93.73
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 2194.9713
Zero-point vibrational energy (Hartree): 0.249359
Internal energy at 0 K (Hartree): -390.707909
Internal energy at 298.15 K (Hartree): -390.695741
Enthalpy at 298.15 K (Hartree): -390.694797
Free energy at 298.15 K (Hartree): -390.746212
Heat capacity at 298.15 K (cal/mol K): 44.047
Atomization energy at 0 K (kcal/mol): -2424.84537816
Atomization energy at 298.15 K (kcal/mol): -2441.2057928081
Atomization enthalpy at 298.15 K (kcal/mol): -2456.618668866
Atomization free energy at 298.15 K (kcal/mol): -2246.1421101221