Molecule SMILES: CCNc1nc(co1)N
Rotational constants A, B, C (GHz): 6.22333, 0.80543, 0.72401
Dipole moment mu (Debye): 1.1491
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.1761
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1567.1255
Zero-point vibrational energy (Hartree): 0.148666
Internal energy at 0 K (Hartree): -435.299572
Internal energy at 298.15 K (Hartree): -435.290365
Enthalpy at 298.15 K (Hartree): -435.289421
Free energy at 298.15 K (Hartree): -435.334076
Heat capacity at 298.15 K (cal/mol K): 33.609
Atomization energy at 0 K (kcal/mol): -1723.825581337
Atomization energy at 298.15 K (kcal/mol): -1734.045192911
Atomization enthalpy at 298.15 K (kcal/mol): -1744.121104924
Atomization free energy at 298.15 K (kcal/mol): -1601.983413825