Molecule SMILES: CCc1c(cc([nH]1)N)O
Rotational constants A, B, C (GHz): 2.38151, 1.26667, 0.87642
Dipole moment mu (Debye): 2.1067
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.1662
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1345.7794
Zero-point vibrational energy (Hartree): 0.159007
Internal energy at 0 K (Hartree): -419.24013
Internal energy at 298.15 K (Hartree): -419.229997
Enthalpy at 298.15 K (Hartree): -419.229053
Free energy at 298.15 K (Hartree): -419.275608
Heat capacity at 298.15 K (cal/mol K): 36.471
Atomization energy at 0 K (kcal/mol): -1835.1293627031
Atomization energy at 298.15 K (kcal/mol): -1845.6570811961
Atomization enthalpy at 298.15 K (kcal/mol): -1856.3259892141
Atomization free energy at 298.15 K (kcal/mol): -1707.52101499