Molecule SMILES: O1C2C3C4C1C2N34
Rotational constants A, B, C (GHz): 5.74208, 3.81153, 3.58683
Dipole moment mu (Debye): 0.2026
Isotropic polarizability alpha (Bohr^3): 50.7
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 456.6318
Zero-point vibrational energy (Hartree): 0.092211
Internal energy at 0 K (Hartree): -323.268818
Internal energy at 298.15 K (Hartree): -323.264641
Enthalpy at 298.15 K (Hartree): -323.263697
Free energy at 298.15 K (Hartree): -323.296466
Heat capacity at 298.15 K (cal/mol K): 17.318
Atomization energy at 0 K (kcal/mol): -1182.9504738771
Atomization energy at 298.15 K (kcal/mol): -1190.995139257
Atomization enthalpy at 298.15 K (kcal/mol): -1197.514330258
Atomization free energy at 298.15 K (kcal/mol): -1102.418478853