Molecule SMILES: C1C=CC=CCO1
Rotational constants A, B, C (GHz): 3.64521, 3.49006, 1.89514
Dipole moment mu (Debye): 1.0522
Isotropic polarizability alpha (Bohr^3): 65.87
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 673.7721
Zero-point vibrational energy (Hartree): 0.126853
Internal energy at 0 K (Hartree): -308.51457
Internal energy at 298.15 K (Hartree): -308.508412
Enthalpy at 298.15 K (Hartree): -308.507468
Free energy at 298.15 K (Hartree): -308.544942
Heat capacity at 298.15 K (cal/mol K): 23.146
Atomization energy at 0 K (kcal/mol): -1485.423617075
Atomization energy at 298.15 K (kcal/mol): -1494.891472867
Atomization enthalpy at 298.15 K (kcal/mol): -1503.189651883
Atomization free energy at 298.15 K (kcal/mol): -1386.852620828