Molecule SMILES: OC1CN2C1=CNC2=O
Rotational constants A, B, C (GHz): 3.71735, 1.30984, 1.01981
Dipole moment mu (Debye): 4.8623
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.1919
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1103.1314
Zero-point vibrational energy (Hartree): 0.113979
Internal energy at 0 K (Hartree): -453.953143
Internal energy at 298.15 K (Hartree): -453.945299
Enthalpy at 298.15 K (Hartree): -453.944355
Free energy at 298.15 K (Hartree): -453.98608
Heat capacity at 298.15 K (cal/mol K): 28.856
Atomization energy at 0 K (kcal/mol): -1519.0518243851
Atomization energy at 298.15 K (kcal/mol): -1527.461072494
Atomization enthalpy at 298.15 K (kcal/mol): -1535.757996492
Atomization free energy at 298.15 K (kcal/mol): -1416.3348761751