Molecule SMILES: Cc1c(c([nH]c1O)C)N
Rotational constants A, B, C (GHz): 2.249, 1.55584, 0.93218
Dipole moment mu (Debye): 1.123
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.1575
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1254.5347
Zero-point vibrational energy (Hartree): 0.157859
Internal energy at 0 K (Hartree): -419.245212
Internal energy at 298.15 K (Hartree): -419.234617
Enthalpy at 298.15 K (Hartree): -419.233673
Free energy at 298.15 K (Hartree): -419.280307
Heat capacity at 298.15 K (cal/mol K): 37.764
Atomization energy at 0 K (kcal/mol): -1838.318363441
Atomization energy at 298.15 K (kcal/mol): -1848.5561727761
Atomization enthalpy at 298.15 K (kcal/mol): -1859.225080794
Atomization free energy at 298.15 K (kcal/mol): -1710.469679781