Molecule SMILES: OC1COC2=CNN=C12
Rotational constants A, B, C (GHz): 3.10213, 1.63851, 1.1694
Dipole moment mu (Debye): 2.3852
Isotropic polarizability alpha (Bohr^3): 67.12
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 998.4932
Zero-point vibrational energy (Hartree): 0.115319
Internal energy at 0 K (Hartree): -453.941469
Internal energy at 298.15 K (Hartree): -453.934238
Enthalpy at 298.15 K (Hartree): -453.933294
Free energy at 298.15 K (Hartree): -453.973265
Heat capacity at 298.15 K (cal/mol K): 27.624
Atomization energy at 0 K (kcal/mol): -1511.7262843191
Atomization energy at 298.15 K (kcal/mol): -1520.520195445
Atomization enthalpy at 298.15 K (kcal/mol): -1528.817119443
Atomization free energy at 298.15 K (kcal/mol): -1408.29334834