Molecule SMILES: Cc1cc(n(c1)C)CO
Rotational constants A, B, C (GHz): 3.09318, 1.12793, 0.88172
Dipole moment mu (Debye): 0.8879
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1361.1392
Zero-point vibrational energy (Hartree): 0.170953
Internal energy at 0 K (Hartree): -403.186776
Internal energy at 298.15 K (Hartree): -403.177051
Enthalpy at 298.15 K (Hartree): -403.176107
Free energy at 298.15 K (Hartree): -403.221414
Heat capacity at 298.15 K (cal/mol K): 35.337
Atomization energy at 0 K (kcal/mol): -1950.253418861
Atomization energy at 298.15 K (kcal/mol): -1961.9263412791
Atomization enthalpy at 298.15 K (kcal/mol): -1973.188245302
Atomization free energy at 298.15 K (kcal/mol): -1815.740589621