Molecule SMILES: CC1=CC(O)CCC1O
Rotational constants A, B, C (GHz): 2.32349, 1.34209, 0.98914
Dipole moment mu (Debye): 0.5028
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1264.6262
Zero-point vibrational energy (Hartree): 0.182624
Internal energy at 0 K (Hartree): -424.244435
Internal energy at 298.15 K (Hartree): -424.235078
Enthalpy at 298.15 K (Hartree): -424.234134
Free energy at 298.15 K (Hartree): -424.278113
Heat capacity at 298.15 K (cal/mol K): 36.068
Atomization energy at 0 K (kcal/mol): -1998.3632788731
Atomization energy at 298.15 K (kcal/mol): -2011.155677347
Atomization enthalpy at 298.15 K (kcal/mol): -2023.010577375
Atomization free energy at 298.15 K (kcal/mol): -1856.614643354