Molecule SMILES: CCc1cc(c([nH]1)N)C
Rotational constants A, B, C (GHz): 3.10511, 1.03563, 0.8312
Dipole moment mu (Debye): 0.8749
Isotropic polarizability alpha (Bohr^3): 88.39
HOMO energy (Hartree): -0.1832
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1467.4127
Zero-point vibrational energy (Hartree): 0.182682
Internal energy at 0 K (Hartree): -383.318659
Internal energy at 298.15 K (Hartree): -383.30835
Enthalpy at 298.15 K (Hartree): -383.307406
Free energy at 298.15 K (Hartree): -383.354499
Heat capacity at 298.15 K (cal/mol K): 37.253
Atomization energy at 0 K (kcal/mol): -2020.7402498131
Atomization energy at 298.15 K (kcal/mol): -2032.9352597191
Atomization enthalpy at 298.15 K (kcal/mol): -2044.790159747
Atomization free energy at 298.15 K (kcal/mol): -1880.244122258