Molecule SMILES: CCc1c(cn[nH]1)NC
Rotational constants A, B, C (GHz): 2.12531, 1.40322, 0.90701
Dipole moment mu (Debye): 2.7627
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.1845
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1336.0369
Zero-point vibrational energy (Hartree): 0.172391
Internal energy at 0 K (Hartree): -399.345056
Internal energy at 298.15 K (Hartree): -399.335486
Enthalpy at 298.15 K (Hartree): -399.334541
Free energy at 298.15 K (Hartree): -399.380398
Heat capacity at 298.15 K (cal/mol K): 34.583
Atomization energy at 0 K (kcal/mol): -1888.700433542
Atomization energy at 298.15 K (kcal/mol): -1900.4699923461
Atomization enthalpy at 298.15 K (kcal/mol): -1911.73126886
Atomization free energy at 298.15 K (kcal/mol): -1754.269180472