Molecule SMILES: O1C2C3C4C1C2N=CN34
Rotational constants A, B, C (GHz): 3.3712, 2.27007, 1.82446
Dipole moment mu (Debye): 1.0423
Isotropic polarizability alpha (Bohr^3): 65.61
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 759.5618
Zero-point vibrational energy (Hartree): 0.116577
Internal energy at 0 K (Hartree): -416.74825
Internal energy at 298.15 K (Hartree): -416.742967
Enthalpy at 298.15 K (Hartree): -416.742023
Free energy at 298.15 K (Hartree): -416.777588
Heat capacity at 298.15 K (cal/mol K): 23.029
Atomization energy at 0 K (kcal/mol): -1527.1554756111
Atomization energy at 298.15 K (kcal/mol): -1537.1724017781
Atomization enthalpy at 298.15 K (kcal/mol): -1545.469325776
Atomization free energy at 298.15 K (kcal/mol): -1422.436146182