Molecule SMILES: CCc1c(c(c[nH]1)N)C
Rotational constants A, B, C (GHz): 2.84447, 1.19013, 0.90663
Dipole moment mu (Debye): 1.6655
Isotropic polarizability alpha (Bohr^3): 87.81
HOMO energy (Hartree): -0.1685
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1354.2148
Zero-point vibrational energy (Hartree): 0.182564
Internal energy at 0 K (Hartree): -383.315
Internal energy at 298.15 K (Hartree): -383.304645
Enthalpy at 298.15 K (Hartree): -383.3037
Free energy at 298.15 K (Hartree): -383.350684
Heat capacity at 298.15 K (cal/mol K): 37.733
Atomization energy at 0 K (kcal/mol): -2018.4441943821
Atomization energy at 298.15 K (kcal/mol): -2030.6103388741
Atomization enthalpy at 298.15 K (kcal/mol): -2042.464611393
Atomization free energy at 298.15 K (kcal/mol): -1877.8501754231