Molecule SMILES: CCc1cc(c(o1)C)N
Rotational constants A, B, C (GHz): 3.07919, 1.0856, 0.85361
Dipole moment mu (Debye): 1.3242
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.1793
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1416.0764
Zero-point vibrational energy (Hartree): 0.170339
Internal energy at 0 K (Hartree): -403.19099
Internal energy at 298.15 K (Hartree): -403.181084
Enthalpy at 298.15 K (Hartree): -403.18014
Free energy at 298.15 K (Hartree): -403.22612
Heat capacity at 298.15 K (cal/mol K): 35.946
Atomization energy at 0 K (kcal/mol): -1952.897741787
Atomization energy at 298.15 K (kcal/mol): -1964.4570850761
Atomization enthalpy at 298.15 K (kcal/mol): -1975.718989099
Atomization free energy at 298.15 K (kcal/mol): -1818.693646975