Molecule SMILES: c1c(cncc1O)CO
Rotational constants A, B, C (GHz): 2.85788, 1.23639, 0.88421
Dipole moment mu (Debye): 2.2869
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1248.8713
Zero-point vibrational energy (Hartree): 0.12583
Internal energy at 0 K (Hartree): -437.936443
Internal energy at 298.15 K (Hartree): -437.928463
Enthalpy at 298.15 K (Hartree): -437.927518
Free energy at 298.15 K (Hartree): -437.969388
Heat capacity at 298.15 K (cal/mol K): 30.056
Atomization energy at 0 K (kcal/mol): -1657.176595429
Atomization energy at 298.15 K (kcal/mol): -1666.3896825671
Atomization enthalpy at 298.15 K (kcal/mol): -1675.278975061
Atomization free energy at 298.15 K (kcal/mol): -1548.087293324