Molecule SMILES: CCNc1c[nH]cc1C
Rotational constants A, B, C (GHz): 3.03023, 1.02542, 0.77852
Dipole moment mu (Debye): 1.2771
Isotropic polarizability alpha (Bohr^3): 87.45
HOMO energy (Hartree): -0.169
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1505.0749
Zero-point vibrational energy (Hartree): 0.182961
Internal energy at 0 K (Hartree): -383.305992
Internal energy at 298.15 K (Hartree): -383.296084
Enthalpy at 298.15 K (Hartree): -383.295139
Free energy at 298.15 K (Hartree): -383.340985
Heat capacity at 298.15 K (cal/mol K): 36.522
Atomization energy at 0 K (kcal/mol): -2012.79159331
Atomization energy at 298.15 K (kcal/mol): -2025.2382343251
Atomization enthalpy at 298.15 K (kcal/mol): -2037.092506844
Atomization free energy at 298.15 K (kcal/mol): -1871.763965632