Molecule SMILES: O1C2C3C2C2C1C1C3N21
Rotational constants A, B, C (GHz): 3.12857, 2.46715, 2.0928
Dipole moment mu (Debye): 1.0697
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 734.4492
Zero-point vibrational energy (Hartree): 0.128979
Internal energy at 0 K (Hartree): -400.69903
Internal energy at 298.15 K (Hartree): -400.694022
Enthalpy at 298.15 K (Hartree): -400.693078
Free energy at 298.15 K (Hartree): -400.728083
Heat capacity at 298.15 K (cal/mol K): 22.732
Atomization energy at 0 K (kcal/mol): -1644.8736539751
Atomization energy at 298.15 K (kcal/mol): -1655.9523253701
Atomization enthalpy at 298.15 K (kcal/mol): -1664.842245373
Atomization free energy at 298.15 K (kcal/mol): -1533.5981105141