Molecule SMILES: Cc1cc(c([nH]1)N)CO
Rotational constants A, B, C (GHz): 3.24328, 1.1127, 0.86543
Dipole moment mu (Debye): 1.9372
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.1733
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1349.5851
Zero-point vibrational energy (Hartree): 0.160205
Internal energy at 0 K (Hartree): -419.243051
Internal energy at 298.15 K (Hartree): -419.233538
Enthalpy at 298.15 K (Hartree): -419.232594
Free energy at 298.15 K (Hartree): -419.277184
Heat capacity at 298.15 K (cal/mol K): 35.378
Atomization energy at 0 K (kcal/mol): -1836.962316492
Atomization energy at 298.15 K (kcal/mol): -1847.8790905651
Atomization enthalpy at 298.15 K (kcal/mol): -1858.547998583
Atomization free energy at 298.15 K (kcal/mol): -1708.509969174