Molecule SMILES: CCNc1cnc(o1)N
Rotational constants A, B, C (GHz): 4.71823, 0.84386, 0.74908
Dipole moment mu (Debye): 2.6929
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1532.9165
Zero-point vibrational energy (Hartree): 0.148666
Internal energy at 0 K (Hartree): -435.296711
Internal energy at 298.15 K (Hartree): -435.287679
Enthalpy at 298.15 K (Hartree): -435.286735
Free energy at 298.15 K (Hartree): -435.331194
Heat capacity at 298.15 K (cal/mol K): 33.064
Atomization energy at 0 K (kcal/mol): -1722.030278088
Atomization energy at 298.15 K (kcal/mol): -1732.3597037371
Atomization enthalpy at 298.15 K (kcal/mol): -1742.43561575
Atomization free energy at 298.15 K (kcal/mol): -1600.174932887