Molecule SMILES: Cc1cc([nH]c1)C
Rotational constants A, B, C (GHz): 6.81068, 1.91942, 1.52577
Dipole moment mu (Debye): 1.7549
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.1894
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 823.6177
Zero-point vibrational energy (Hartree): 0.137355
Internal energy at 0 K (Hartree): -288.690999
Internal energy at 298.15 K (Hartree): -288.683565
Enthalpy at 298.15 K (Hartree): -288.682621
Free energy at 298.15 K (Hartree): -288.722372
Heat capacity at 298.15 K (cal/mol K): 26.956
Atomization energy at 0 K (kcal/mol): -1583.863463941
Atomization energy at 298.15 K (kcal/mol): -1593.419170993
Atomization enthalpy at 298.15 K (kcal/mol): -1602.310346014
Atomization free energy at 298.15 K (kcal/mol): -1479.1830400701