Molecule SMILES: CCc1c[nH]nc1NC
Rotational constants A, B, C (GHz): 2.06067, 1.48417, 0.92665
Dipole moment mu (Debye): 1.5776
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.1878
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1312.2719
Zero-point vibrational energy (Hartree): 0.172212
Internal energy at 0 K (Hartree): -399.351999
Internal energy at 298.15 K (Hartree): -399.342379
Enthalpy at 298.15 K (Hartree): -399.341435
Free energy at 298.15 K (Hartree): -399.386779
Heat capacity at 298.15 K (cal/mol K): 34.972
Atomization energy at 0 K (kcal/mol): -1893.057228529
Atomization energy at 298.15 K (kcal/mol): -1904.795411883
Atomization enthalpy at 298.15 K (kcal/mol): -1916.057315906
Atomization free energy at 298.15 K (kcal/mol): -1758.273315401