Molecule SMILES: CCc1[nH]nc(n1)NC
Rotational constants A, B, C (GHz): 4.80279, 0.8977, 0.78967
Dipole moment mu (Debye): 1.7487
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1496.2995
Zero-point vibrational energy (Hartree): 0.160965
Internal energy at 0 K (Hartree): -415.425776
Internal energy at 298.15 K (Hartree): -415.416336
Enthalpy at 298.15 K (Hartree): -415.415392
Free energy at 298.15 K (Hartree): -415.46085
Heat capacity at 298.15 K (cal/mol K): 33.597
Atomization energy at 0 K (kcal/mol): -1790.748788678
Atomization energy at 298.15 K (kcal/mol): -1801.710743399
Atomization enthalpy at 298.15 K (kcal/mol): -1812.379651417
Atomization free energy at 298.15 K (kcal/mol): -1662.526737163