Molecule SMILES: Cc1c(c(c[nH]1)N)CO
Rotational constants A, B, C (GHz): 2.14315, 1.58942, 0.96428
Dipole moment mu (Debye): 3.2115
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.1711
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1226.3211
Zero-point vibrational energy (Hartree): 0.160109
Internal energy at 0 K (Hartree): -419.239978
Internal energy at 298.15 K (Hartree): -419.23038
Enthalpy at 298.15 K (Hartree): -419.229436
Free energy at 298.15 K (Hartree): -419.274141
Heat capacity at 298.15 K (cal/mol K): 35.835
Atomization energy at 0 K (kcal/mol): -1835.0339813351
Atomization energy at 298.15 K (kcal/mol): -1845.8974171431
Atomization enthalpy at 298.15 K (kcal/mol): -1856.5663251611
Atomization free energy at 298.15 K (kcal/mol): -1706.600459287