Molecule SMILES: Cn1c(c[nH]c1=O)CO
Rotational constants A, B, C (GHz): 3.25885, 1.21335, 0.90019
Dipole moment mu (Debye): 2.5239
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1238.1168
Zero-point vibrational energy (Hartree): 0.136427
Internal energy at 0 K (Hartree): -455.196137
Internal energy at 298.15 K (Hartree): -455.187039
Enthalpy at 298.15 K (Hartree): -455.186095
Free energy at 298.15 K (Hartree): -455.230146
Heat capacity at 298.15 K (cal/mol K): 32.69
Atomization energy at 0 K (kcal/mol): -1671.190126417
Atomization energy at 298.15 K (kcal/mol): -1680.589583728
Atomization enthalpy at 298.15 K (kcal/mol): -1690.072499736
Atomization free energy at 298.15 K (kcal/mol): -1555.774906083