Molecule SMILES: Cc1cc(n(n1)C)CO
Rotational constants A, B, C (GHz): 3.20449, 1.14871, 0.90133
Dipole moment mu (Debye): 1.2791
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1321.2507
Zero-point vibrational energy (Hartree): 0.159528
Internal energy at 0 K (Hartree): -419.23413
Internal energy at 298.15 K (Hartree): -419.224592
Enthalpy at 298.15 K (Hartree): -419.223648
Free energy at 298.15 K (Hartree): -419.26874
Heat capacity at 298.15 K (cal/mol K): 34.092
Atomization energy at 0 K (kcal/mol): -1831.364308703
Atomization energy at 298.15 K (kcal/mol): -1842.265395051
Atomization enthalpy at 298.15 K (kcal/mol): -1852.934303069
Atomization free energy at 298.15 K (kcal/mol): -1703.211283178