Molecule SMILES: CCn1nc(nn1)NC
Rotational constants A, B, C (GHz): 5.11517, 0.91998, 0.82452
Dipole moment mu (Debye): 2.4546
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1436.7502
Zero-point vibrational energy (Hartree): 0.148814
Internal energy at 0 K (Hartree): -431.439765
Internal energy at 298.15 K (Hartree): -431.430597
Enthalpy at 298.15 K (Hartree): -431.429653
Free energy at 298.15 K (Hartree): -431.474571
Heat capacity at 298.15 K (cal/mol K): 32.028
Atomization energy at 0 K (kcal/mol): -1650.922840735
Atomization energy at 298.15 K (kcal/mol): -1661.166297651
Atomization enthalpy at 298.15 K (kcal/mol): -1671.242209664
Atomization free energy at 298.15 K (kcal/mol): -1528.9099907751