Molecule SMILES: Cc1ccc(n1C)C
Rotational constants A, B, C (GHz): 3.326, 1.97803, 1.27008
Dipole moment mu (Debye): 2.0121
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.1829
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 989.8518
Zero-point vibrational energy (Hartree): 0.165408
Internal energy at 0 K (Hartree): -327.976309
Internal energy at 298.15 K (Hartree): -327.967534
Enthalpy at 298.15 K (Hartree): -327.96659
Free energy at 298.15 K (Hartree): -328.009566
Heat capacity at 298.15 K (cal/mol K): 31.869
Atomization energy at 0 K (kcal/mol): -1858.707385869
Atomization energy at 298.15 K (kcal/mol): -1870.087889093
Atomization enthalpy at 298.15 K (kcal/mol): -1880.75742462
Atomization free energy at 298.15 K (kcal/mol): -1732.711108777