Molecule SMILES: COCC(C)CCCO
Rotational constants A, B, C (GHz): 5.11491, 0.49073, 0.46433
Dipole moment mu (Debye): 2.2778
Isotropic polarizability alpha (Bohr^3): 87.42
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 2398.7031
Zero-point vibrational energy (Hartree): 0.226193
Internal energy at 0 K (Hartree): -426.616404
Internal energy at 298.15 K (Hartree): -426.604421
Enthalpy at 298.15 K (Hartree): -426.603477
Free energy at 298.15 K (Hartree): -426.654741
Heat capacity at 298.15 K (cal/mol K): 41.574
Atomization energy at 0 K (kcal/mol): -2231.0919342661
Atomization energy at 298.15 K (kcal/mol): -2245.7907050821
Atomization enthalpy at 298.15 K (kcal/mol): -2260.01758913
Atomization free energy at 298.15 K (kcal/mol): -2065.524939634