Molecule SMILES: CCc1c(c([nH]n1)N)C
Rotational constants A, B, C (GHz): 2.84596, 1.22666, 0.93095
Dipole moment mu (Debye): 2.9708
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1311.3039
Zero-point vibrational energy (Hartree): 0.171477
Internal energy at 0 K (Hartree): -399.362694
Internal energy at 298.15 K (Hartree): -399.35263
Enthalpy at 298.15 K (Hartree): -399.351686
Free energy at 298.15 K (Hartree): -399.398014
Heat capacity at 298.15 K (cal/mol K): 36.129
Atomization energy at 0 K (kcal/mol): -1899.768437284
Atomization energy at 298.15 K (kcal/mol): -1911.228006642
Atomization enthalpy at 298.15 K (kcal/mol): -1922.489910665
Atomization free energy at 298.15 K (kcal/mol): -1765.3233790161