Molecule SMILES: OC1=COC(=N1)C1CN1
Rotational constants A, B, C (GHz): 5.6363, 0.99193, 0.89775
Dipole moment mu (Debye): 1.0502
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1248.161
Zero-point vibrational energy (Hartree): 0.11425
Internal energy at 0 K (Hartree): -453.947187
Internal energy at 298.15 K (Hartree): -453.939639
Enthalpy at 298.15 K (Hartree): -453.938695
Free energy at 298.15 K (Hartree): -453.97972
Heat capacity at 298.15 K (cal/mol K): 28.213
Atomization energy at 0 K (kcal/mol): -1515.314380781
Atomization energy at 298.15 K (kcal/mol): -1523.909371554
Atomization enthalpy at 298.15 K (kcal/mol): -1532.206295552
Atomization free energy at 298.15 K (kcal/mol): -1412.343918935