Molecule SMILES: CCn1c(ccn1)NC
Rotational constants A, B, C (GHz): 2.08222, 1.58772, 0.97422
Dipole moment mu (Debye): 3.3957
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1261.6732
Zero-point vibrational energy (Hartree): 0.172334
Internal energy at 0 K (Hartree): -399.346855
Internal energy at 298.15 K (Hartree): -399.337529
Enthalpy at 298.15 K (Hartree): -399.336585
Free energy at 298.15 K (Hartree): -399.381425
Heat capacity at 298.15 K (cal/mol K): 34.033
Atomization energy at 0 K (kcal/mol): -1889.829322233
Atomization energy at 298.15 K (kcal/mol): -1901.7519932331
Atomization enthalpy at 298.15 K (kcal/mol): -1913.013897256
Atomization free energy at 298.15 K (kcal/mol): -1754.913632215