Molecule SMILES: COc1cc[nH]c1
Rotational constants A, B, C (GHz): 7.41932, 2.02645, 1.60798
Dipole moment mu (Debye): 2.4475
Isotropic polarizability alpha (Bohr^3): 59.51
HOMO energy (Hartree): -0.1888
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 745.1256
Zero-point vibrational energy (Hartree): 0.114821
Internal energy at 0 K (Hartree): -324.595526
Internal energy at 298.15 K (Hartree): -324.588995
Enthalpy at 298.15 K (Hartree): -324.588051
Free energy at 298.15 K (Hartree): -324.625787
Heat capacity at 298.15 K (cal/mol K): 24.264
Atomization energy at 0 K (kcal/mol): -1387.620064335
Atomization energy at 298.15 K (kcal/mol): -1395.964679017
Atomization enthalpy at 298.15 K (kcal/mol): -1403.669862028
Atomization free energy at 298.15 K (kcal/mol): -1295.356788556