Molecule SMILES: CC1=CC(O)CCCC1
Rotational constants A, B, C (GHz): 2.01337, 1.45191, 0.91802
Dipole moment mu (Debye): 1.607
Isotropic polarizability alpha (Bohr^3): 88.02
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1346.7769
Zero-point vibrational energy (Hartree): 0.206618
Internal energy at 0 K (Hartree): -388.310254
Internal energy at 298.15 K (Hartree): -388.300939
Enthalpy at 298.15 K (Hartree): -388.299995
Free energy at 298.15 K (Hartree): -388.34389
Heat capacity at 298.15 K (cal/mol K): 36.509
Atomization energy at 0 K (kcal/mol): -2175.998526593
Atomization energy at 298.15 K (kcal/mol): -2190.5950134421
Atomization enthalpy at 298.15 K (kcal/mol): -2203.63590548
Atomization free energy at 298.15 K (kcal/mol): -2021.108597596