Molecule SMILES: CCc1nc([nH]n1)NC
Rotational constants A, B, C (GHz): 4.81228, 0.89843, 0.79498
Dipole moment mu (Debye): 3.7506
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1490.8728
Zero-point vibrational energy (Hartree): 0.160794
Internal energy at 0 K (Hartree): -415.424013
Internal energy at 298.15 K (Hartree): -415.414547
Enthalpy at 298.15 K (Hartree): -415.413603
Free energy at 298.15 K (Hartree): -415.458894
Heat capacity at 298.15 K (cal/mol K): 33.754
Atomization energy at 0 K (kcal/mol): -1789.642490311
Atomization energy at 298.15 K (kcal/mol): -1800.5881297981
Atomization enthalpy at 298.15 K (kcal/mol): -1811.257037816
Atomization free energy at 298.15 K (kcal/mol): -1661.299329559