Molecule SMILES: CC1=CCCC(O)C1O
Rotational constants A, B, C (GHz): 2.19974, 1.55214, 1.03921
Dipole moment mu (Debye): 2.5787
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1210.1513
Zero-point vibrational energy (Hartree): 0.183313
Internal energy at 0 K (Hartree): -424.249139
Internal energy at 298.15 K (Hartree): -424.240116
Enthalpy at 298.15 K (Hartree): -424.239172
Free energy at 298.15 K (Hartree): -424.282303
Heat capacity at 298.15 K (cal/mol K): 35.398
Atomization energy at 0 K (kcal/mol): -2001.3150812091
Atomization energy at 298.15 K (kcal/mol): -2014.3170676891
Atomization enthalpy at 298.15 K (kcal/mol): -2026.171967717
Atomization free energy at 298.15 K (kcal/mol): -1859.2439060641