Molecule SMILES: Cc1c(nccc1O)C
Rotational constants A, B, C (GHz): 2.31673, 1.7818, 1.01998
Dipole moment mu (Debye): 2.8139
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1147.5913
Zero-point vibrational energy (Hartree): 0.148146
Internal energy at 0 K (Hartree): -402.025763
Internal energy at 298.15 K (Hartree): -402.017136
Enthalpy at 298.15 K (Hartree): -402.016192
Free energy at 298.15 K (Hartree): -402.058876
Heat capacity at 298.15 K (cal/mol K): 32.561
Atomization energy at 0 K (kcal/mol): -1849.5589321581
Atomization energy at 298.15 K (kcal/mol): -1860.1437539701
Atomization enthalpy at 298.15 K (kcal/mol): -1870.219665983
Atomization free energy at 298.15 K (kcal/mol): -1727.4601134651