Molecule SMILES: CCc1c(nc(o1)O)N
Rotational constants A, B, C (GHz): 2.3431, 1.3775, 0.91505
Dipole moment mu (Debye): 1.5902
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.1857
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1265.8304
Zero-point vibrational energy (Hartree): 0.136333
Internal energy at 0 K (Hartree): -455.189109
Internal energy at 298.15 K (Hartree): -455.180086
Enthalpy at 298.15 K (Hartree): -455.179142
Free energy at 298.15 K (Hartree): -455.22322
Heat capacity at 298.15 K (cal/mol K): 33.018
Atomization energy at 0 K (kcal/mol): -1666.779993165
Atomization energy at 298.15 K (kcal/mol): -1676.2265136511
Atomization enthalpy at 298.15 K (kcal/mol): -1685.7094296591
Atomization free energy at 298.15 K (kcal/mol): -1551.4287787491