Molecule SMILES: OC1C2CC3C2N3C1=O
Rotational constants A, B, C (GHz): 2.79958, 1.9492, 1.48933
Dipole moment mu (Debye): 3.1781
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 889.1003
Zero-point vibrational energy (Hartree): 0.125815
Internal energy at 0 K (Hartree): -437.8667
Internal energy at 298.15 K (Hartree): -437.859919
Enthalpy at 298.15 K (Hartree): -437.858975
Free energy at 298.15 K (Hartree): -437.897752
Heat capacity at 298.15 K (cal/mol K): 27.257
Atomization energy at 0 K (kcal/mol): -1613.4122352421
Atomization energy at 298.15 K (kcal/mol): -1623.377705671
Atomization enthalpy at 298.15 K (kcal/mol): -1632.267625674
Atomization free energy at 298.15 K (kcal/mol): -1503.1350586001