Molecule SMILES: Cn1ccc(c1C=O)O
Rotational constants A, B, C (GHz): 2.47604, 1.69844, 1.01386
Dipole moment mu (Debye): 5.0094
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 1113.2333
Zero-point vibrational energy (Hartree): 0.125085
Internal energy at 0 K (Hartree): -437.943741
Internal energy at 298.15 K (Hartree): -437.935602
Enthalpy at 298.15 K (Hartree): -437.934658
Free energy at 298.15 K (Hartree): -437.976604
Heat capacity at 298.15 K (cal/mol K): 29.937
Atomization energy at 0 K (kcal/mol): -1661.756156111
Atomization energy at 298.15 K (kcal/mol): -1670.8694693181
Atomization enthalpy at 298.15 K (kcal/mol): -1679.759389321
Atomization free energy at 298.15 K (kcal/mol): -1552.615398268