Molecule SMILES: OC1CN2C1=CN=C2O
Rotational constants A, B, C (GHz): 3.76833, 1.28935, 1.01238
Dipole moment mu (Debye): 1.5484
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1110.107
Zero-point vibrational energy (Hartree): 0.114479
Internal energy at 0 K (Hartree): -453.939715
Internal energy at 298.15 K (Hartree): -453.932174
Enthalpy at 298.15 K (Hartree): -453.93123
Free energy at 298.15 K (Hartree): -453.972042
Heat capacity at 298.15 K (cal/mol K): 28.415
Atomization energy at 0 K (kcal/mol): -1510.625633533
Atomization energy at 298.15 K (kcal/mol): -1519.225016869
Atomization enthalpy at 298.15 K (kcal/mol): -1527.521940867
Atomization free energy at 298.15 K (kcal/mol): -1407.525904833