Molecule SMILES: OC(C=O)C1=COC=N1
Rotational constants A, B, C (GHz): 3.91924, 1.07906, 0.94815
Dipole moment mu (Debye): 1.5767
Isotropic polarizability alpha (Bohr^3): 63.32
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1183.9735
Zero-point vibrational energy (Hartree): 0.100855
Internal energy at 0 K (Hartree): -473.853715
Internal energy at 298.15 K (Hartree): -473.846023
Enthalpy at 298.15 K (Hartree): -473.845079
Free energy at 298.15 K (Hartree): -473.886832
Heat capacity at 298.15 K (cal/mol K): 27.571
Atomization energy at 0 K (kcal/mol): -1468.9307980281
Atomization energy at 298.15 K (kcal/mol): -1476.546874761
Atomization enthalpy at 298.15 K (kcal/mol): -1484.250802754
Atomization free energy at 298.15 K (kcal/mol): -1373.0643655711