Molecule SMILES: CCc1c(cc([nH]1)N)C
Rotational constants A, B, C (GHz): 2.32141, 1.2621, 0.8742
Dipole moment mu (Debye): 1.421
Isotropic polarizability alpha (Bohr^3): 88.52
HOMO energy (Hartree): -0.1713
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1393.5484
Zero-point vibrational energy (Hartree): 0.182677
Internal energy at 0 K (Hartree): -383.317732
Internal energy at 298.15 K (Hartree): -383.30745
Enthalpy at 298.15 K (Hartree): -383.306506
Free energy at 298.15 K (Hartree): -383.353367
Heat capacity at 298.15 K (cal/mol K): 37.372
Atomization energy at 0 K (kcal/mol): -2020.15854897
Atomization energy at 298.15 K (kcal/mol): -2032.3705016191
Atomization enthalpy at 298.15 K (kcal/mol): -2044.225401647
Atomization free energy at 298.15 K (kcal/mol): -1879.5337820701