Molecule SMILES: CC(=O)c1c(nc[nH]1)O
Rotational constants A, B, C (GHz): 2.82642, 1.56334, 1.01295
Dipole moment mu (Debye): 5.784
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1100.9853
Zero-point vibrational energy (Hartree): 0.11349
Internal energy at 0 K (Hartree): -454.019367
Internal energy at 298.15 K (Hartree): -454.011339
Enthalpy at 298.15 K (Hartree): -454.010395
Free energy at 298.15 K (Hartree): -454.052335
Heat capacity at 298.15 K (cal/mol K): 29.301
Atomization energy at 0 K (kcal/mol): -1560.6079804011
Atomization energy at 298.15 K (kcal/mol): -1568.901766854
Atomization enthalpy at 298.15 K (kcal/mol): -1577.198690852
Atomization free energy at 298.15 K (kcal/mol): -1457.91048497