Molecule SMILES: CCNc1cnc(o1)O
Rotational constants A, B, C (GHz): 4.57033, 0.86672, 0.75255
Dipole moment mu (Debye): 1.8024
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.1913
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1495.5681
Zero-point vibrational energy (Hartree): 0.136604
Internal energy at 0 K (Hartree): -455.173837
Internal energy at 298.15 K (Hartree): -455.165116
Enthalpy at 298.15 K (Hartree): -455.164172
Free energy at 298.15 K (Hartree): -455.208163
Heat capacity at 298.15 K (cal/mol K): 31.698
Atomization energy at 0 K (kcal/mol): -1657.196675717
Atomization energy at 298.15 K (kcal/mol): -1666.8327039211
Atomization enthalpy at 298.15 K (kcal/mol): -1676.315619929
Atomization free energy at 298.15 K (kcal/mol): -1541.980375736