Molecule SMILES: c1c(ncc(n1)O)C=O
Rotational constants A, B, C (GHz): 5.3365, 1.05645, 0.88187
Dipole moment mu (Debye): 3.0126
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0747
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 1196.4048
Zero-point vibrational energy (Hartree): 0.09077
Internal energy at 0 K (Hartree): -452.813806
Internal energy at 298.15 K (Hartree): -452.80677
Enthalpy at 298.15 K (Hartree): -452.805826
Free energy at 298.15 K (Hartree): -452.845573
Heat capacity at 298.15 K (cal/mol K): 26.053
Atomization energy at 0 K (kcal/mol): -1431.959222766
Atomization energy at 298.15 K (kcal/mol): -1439.098392659
Atomization enthalpy at 298.15 K (kcal/mol): -1446.209324647
Atomization free energy at 298.15 K (kcal/mol): -1341.879050798