Molecule SMILES: CCC1=CC(O)CC1
Rotational constants A, B, C (GHz): 4.54025, 1.19624, 1.05613
Dipole moment mu (Debye): 2.1127
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1183.8131
Zero-point vibrational energy (Hartree): 0.177353
Internal energy at 0 K (Hartree): -349.024977
Internal energy at 298.15 K (Hartree): -349.016277
Enthalpy at 298.15 K (Hartree): -349.015333
Free energy at 298.15 K (Hartree): -349.058682
Heat capacity at 298.15 K (cal/mol K): 32.105
Atomization energy at 0 K (kcal/mol): -1901.175312462
Atomization energy at 298.15 K (kcal/mol): -1913.4914316051
Atomization enthalpy at 298.15 K (kcal/mol): -1924.753963137
Atomization free energy at 298.15 K (kcal/mol): -1768.826761763