Molecule SMILES: CC(C)CCCC(C)O
Rotational constants A, B, C (GHz): 3.91158, 0.52503, 0.51078
Dipole moment mu (Debye): 1.3906
Isotropic polarizability alpha (Bohr^3): 93.97
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 2347.6166
Zero-point vibrational energy (Hartree): 0.249235
Internal energy at 0 K (Hartree): -390.709722
Internal energy at 298.15 K (Hartree): -390.697574
Enthalpy at 298.15 K (Hartree): -390.69663
Free energy at 298.15 K (Hartree): -390.747946
Heat capacity at 298.15 K (cal/mol K): 44.053
Atomization energy at 0 K (kcal/mol): -2425.9830519771
Atomization energy at 298.15 K (kcal/mol): -2442.3560168051
Atomization enthalpy at 298.15 K (kcal/mol): -2457.768892863
Atomization free energy at 298.15 K (kcal/mol): -2247.2302107281