Molecule SMILES: CCn1cc(cc1N)N
Rotational constants A, B, C (GHz): 2.70237, 1.22966, 0.91875
Dipole moment mu (Debye): 1.8433
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.1621
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1321.6461
Zero-point vibrational energy (Hartree): 0.171754
Internal energy at 0 K (Hartree): -399.354974
Internal energy at 298.15 K (Hartree): -399.344927
Enthalpy at 298.15 K (Hartree): -399.343983
Free energy at 298.15 K (Hartree): -399.390829
Heat capacity at 298.15 K (cal/mol K): 36.707
Atomization energy at 0 K (kcal/mol): -1894.924067804
Atomization energy at 298.15 K (kcal/mol): -1906.394304815
Atomization enthalpy at 298.15 K (kcal/mol): -1917.656208838
Atomization free energy at 298.15 K (kcal/mol): -1760.814726851