Molecule SMILES: Cc1cc(c(cn1)C)O
Rotational constants A, B, C (GHz): 3.11749, 1.32433, 0.94033
Dipole moment mu (Debye): 2.4545
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1243.5834
Zero-point vibrational energy (Hartree): 0.147908
Internal energy at 0 K (Hartree): -402.028643
Internal energy at 298.15 K (Hartree): -402.019857
Enthalpy at 298.15 K (Hartree): -402.018913
Free energy at 298.15 K (Hartree): -402.062284
Heat capacity at 298.15 K (cal/mol K): 32.669
Atomization energy at 0 K (kcal/mol): -1851.366158078
Atomization energy at 298.15 K (kcal/mol): -1861.8512059591
Atomization enthalpy at 298.15 K (kcal/mol): -1871.927117972
Atomization free energy at 298.15 K (kcal/mol): -1729.598664137