Molecule SMILES: CCc1cc(nn1C)N
Rotational constants A, B, C (GHz): 2.88403, 1.18847, 0.90817
Dipole moment mu (Debye): 2.0687
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.1911
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1338.1593
Zero-point vibrational energy (Hartree): 0.171848
Internal energy at 0 K (Hartree): -399.36021
Internal energy at 298.15 K (Hartree): -399.350436
Enthalpy at 298.15 K (Hartree): -399.349492
Free energy at 298.15 K (Hartree): -399.395352
Heat capacity at 298.15 K (cal/mol K): 35.344
Atomization energy at 0 K (kcal/mol): -1898.209704928
Atomization energy at 298.15 K (kcal/mol): -1909.8512518961
Atomization enthalpy at 298.15 K (kcal/mol): -1921.113155919
Atomization free energy at 298.15 K (kcal/mol): -1763.6529500581