Molecule SMILES: Cn1cc(c(c1)O)N
Rotational constants A, B, C (GHz): 3.92665, 1.66859, 1.18758
Dipole moment mu (Debye): 3.1614
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.1807
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 987.3792
Zero-point vibrational energy (Hartree): 0.131448
Internal energy at 0 K (Hartree): -379.940942
Internal energy at 298.15 K (Hartree): -379.932694
Enthalpy at 298.15 K (Hartree): -379.93175
Free energy at 298.15 K (Hartree): -379.973586
Heat capacity at 298.15 K (cal/mol K): 30.149
Atomization energy at 0 K (kcal/mol): -1551.576870873
Atomization energy at 298.15 K (kcal/mol): -1560.62115809
Atomization enthalpy at 298.15 K (kcal/mol): -1569.511705602
Atomization free energy at 298.15 K (kcal/mol): -1444.688242831