Molecule SMILES: CCCCOCCC
Rotational constants A, B, C (GHz): 11.31851, 0.53039, 0.51805
Dipole moment mu (Debye): 0.8453
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3381
Electronic spatial extent r2 (Bohr^2): 2247.3252
Zero-point vibrational energy (Hartree): 0.221405
Internal energy at 0 K (Hartree): -351.412879
Internal energy at 298.15 K (Hartree): -351.401976
Enthalpy at 298.15 K (Hartree): -351.401032
Free energy at 298.15 K (Hartree): -351.449857
Heat capacity at 298.15 K (cal/mol K): 37.486
Atomization energy at 0 K (kcal/mol): -2143.902068752
Atomization energy at 298.15 K (kcal/mol): -2158.389996544
Atomization enthalpy at 298.15 K (kcal/mol): -2172.024512096
Atomization free energy at 298.15 K (kcal/mol): -1986.8654314661