Molecule SMILES: CCNc1cc([nH]n1)C
Rotational constants A, B, C (GHz): 4.87736, 0.80353, 0.7033
Dipole moment mu (Debye): 1.8443
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.1856
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1649.0824
Zero-point vibrational energy (Hartree): 0.171659
Internal energy at 0 K (Hartree): -399.358173
Internal energy at 298.15 K (Hartree): -399.348304
Enthalpy at 298.15 K (Hartree): -399.34736
Free energy at 298.15 K (Hartree): -399.394649
Heat capacity at 298.15 K (cal/mol K): 34.998
Atomization energy at 0 K (kcal/mol): -1896.931469095
Atomization energy at 298.15 K (kcal/mol): -1908.513402708
Atomization enthalpy at 298.15 K (kcal/mol): -1919.775306731
Atomization free energy at 298.15 K (kcal/mol): -1763.211811231