Molecule SMILES: CCc1c(cc(o1)N)O
Rotational constants A, B, C (GHz): 2.26655, 1.36672, 0.89989
Dipole moment mu (Debye): 2.4617
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.1693
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1300.6028
Zero-point vibrational energy (Hartree): 0.146661
Internal energy at 0 K (Hartree): -439.115053
Internal energy at 298.15 K (Hartree): -439.105337
Enthalpy at 298.15 K (Hartree): -439.104393
Free energy at 298.15 K (Hartree): -439.149867
Heat capacity at 298.15 K (cal/mol K): 35.128
Atomization energy at 0 K (kcal/mol): -1768.9133580051
Atomization energy at 298.15 K (kcal/mol): -1778.8141950071
Atomization enthalpy at 298.15 K (kcal/mol): -1788.8901070201
Atomization free energy at 298.15 K (kcal/mol): -1647.625908449