Molecule SMILES: c1c(n[nH]n1)OC=O
Rotational constants A, B, C (GHz): 8.30526, 1.23204, 1.08868
Dipole moment mu (Debye): 3.2847
Isotropic polarizability alpha (Bohr^3): 53.78
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 972.5489
Zero-point vibrational energy (Hartree): 0.073682
Internal energy at 0 K (Hartree): -430.732594
Internal energy at 298.15 K (Hartree): -430.726124
Enthalpy at 298.15 K (Hartree): -430.72518
Free energy at 298.15 K (Hartree): -430.764
Heat capacity at 298.15 K (cal/mol K): 22.185
Atomization energy at 0 K (kcal/mol): -1136.241841462
Atomization energy at 298.15 K (kcal/mol): -1141.957820943
Atomization enthalpy at 298.15 K (kcal/mol): -1147.88338843
Atomization free energy at 298.15 K (kcal/mol): -1061.439631117