Molecule SMILES: CCCC1=CC(O)CC1
Rotational constants A, B, C (GHz): 4.35595, 0.72689, 0.67152
Dipole moment mu (Debye): 2.1495
Isotropic polarizability alpha (Bohr^3): 89.32
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1769.0751
Zero-point vibrational energy (Hartree): 0.205697
Internal energy at 0 K (Hartree): -388.31367
Internal energy at 298.15 K (Hartree): -388.303612
Enthalpy at 298.15 K (Hartree): -388.302668
Free energy at 298.15 K (Hartree): -388.349575
Heat capacity at 298.15 K (cal/mol K): 36.985
Atomization energy at 0 K (kcal/mol): -2178.1420973371
Atomization energy at 298.15 K (kcal/mol): -2192.2723449991
Atomization enthalpy at 298.15 K (kcal/mol): -2205.313237037
Atomization free energy at 298.15 K (kcal/mol): -2024.6759862611