Molecule SMILES: CCCC(O)CCCO
Rotational constants A, B, C (GHz): 5.50432, 0.47718, 0.45506
Dipole moment mu (Debye): 2.6384
Isotropic polarizability alpha (Bohr^3): 86.91
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 2468.935
Zero-point vibrational energy (Hartree): 0.226238
Internal energy at 0 K (Hartree): -426.629986
Internal energy at 298.15 K (Hartree): -426.617984
Enthalpy at 298.15 K (Hartree): -426.61704
Free energy at 298.15 K (Hartree): -426.668377
Heat capacity at 298.15 K (cal/mol K): 42.195
Atomization energy at 0 K (kcal/mol): -2239.614761504
Atomization energy at 298.15 K (kcal/mol): -2254.301609649
Atomization enthalpy at 298.15 K (kcal/mol): -2268.528493697
Atomization free energy at 298.15 K (kcal/mol): -2074.081652358