Molecule SMILES: CCn1c(nc(n1)O)N
Rotational constants A, B, C (GHz): 2.65549, 1.34653, 0.95241
Dipole moment mu (Debye): 4.0591
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1224.5532
Zero-point vibrational energy (Hartree): 0.137599
Internal energy at 0 K (Hartree): -451.36331
Internal energy at 298.15 K (Hartree): -451.354442
Enthalpy at 298.15 K (Hartree): -451.353497
Free energy at 298.15 K (Hartree): -451.397267
Heat capacity at 298.15 K (cal/mol K): 32.515
Atomization energy at 0 K (kcal/mol): -1615.217578635
Atomization energy at 298.15 K (kcal/mol): -1624.760735507
Atomization enthalpy at 298.15 K (kcal/mol): -1634.243024006
Atomization free energy at 298.15 K (kcal/mol): -1499.409537667