Molecule SMILES: CCc1c(c([nH]n1)O)N
Rotational constants A, B, C (GHz): 2.89771, 1.24772, 0.94111
Dipole moment mu (Debye): 2.032
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1255.4843
Zero-point vibrational energy (Hartree): 0.148886
Internal energy at 0 K (Hartree): -435.287292
Internal energy at 298.15 K (Hartree): -435.278038
Enthalpy at 298.15 K (Hartree): -435.277094
Free energy at 298.15 K (Hartree): -435.321679
Heat capacity at 298.15 K (cal/mol K): 34.087
Atomization energy at 0 K (kcal/mol): -1716.119770817
Atomization energy at 298.15 K (kcal/mol): -1726.309889468
Atomization enthalpy at 298.15 K (kcal/mol): -1736.385801481
Atomization free energy at 298.15 K (kcal/mol): -1594.204184752