Molecule SMILES: CCc1c(c([nH]n1)N)O
Rotational constants A, B, C (GHz): 2.92956, 1.26235, 0.94568
Dipole moment mu (Debye): 2.0113
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.1975
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1253.3039
Zero-point vibrational energy (Hartree): 0.148109
Internal energy at 0 K (Hartree): -435.283289
Internal energy at 298.15 K (Hartree): -435.273623
Enthalpy at 298.15 K (Hartree): -435.272679
Free energy at 298.15 K (Hartree): -435.317837
Heat capacity at 298.15 K (cal/mol K): 34.919
Atomization energy at 0 K (kcal/mol): -1713.60785229
Atomization energy at 298.15 K (kcal/mol): -1723.539437233
Atomization enthalpy at 298.15 K (kcal/mol): -1733.615349246
Atomization free energy at 298.15 K (kcal/mol): -1591.793295174