Molecule SMILES: CCn1c(cnn1)NC
Rotational constants A, B, C (GHz): 2.15903, 1.52385, 0.96211
Dipole moment mu (Debye): 5.6022
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1257.9884
Zero-point vibrational energy (Hartree): 0.16022
Internal energy at 0 K (Hartree): -415.383947
Internal energy at 298.15 K (Hartree): -415.374686
Enthalpy at 298.15 K (Hartree): -415.373742
Free energy at 298.15 K (Hartree): -415.418672
Heat capacity at 298.15 K (cal/mol K): 33.148
Atomization energy at 0 K (kcal/mol): -1764.500714717
Atomization energy at 298.15 K (kcal/mol): -1775.574993549
Atomization enthalpy at 298.15 K (kcal/mol): -1786.243901567
Atomization free energy at 298.15 K (kcal/mol): -1636.059662561