Molecule SMILES: CCn1c(nc(n1)N)O
Rotational constants A, B, C (GHz): 2.60034, 1.37454, 0.95601
Dipole moment mu (Debye): 1.4456
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1224.8597
Zero-point vibrational energy (Hartree): 0.137679
Internal energy at 0 K (Hartree): -451.366262
Internal energy at 298.15 K (Hartree): -451.357419
Enthalpy at 298.15 K (Hartree): -451.356474
Free energy at 298.15 K (Hartree): -451.400192
Heat capacity at 298.15 K (cal/mol K): 32.553
Atomization energy at 0 K (kcal/mol): -1617.069985203
Atomization energy at 298.15 K (kcal/mol): -1626.6288298
Atomization enthalpy at 298.15 K (kcal/mol): -1636.111118299
Atomization free energy at 298.15 K (kcal/mol): -1501.245001492