Molecule SMILES: OC1=NOC(=C1)C1CN1
Rotational constants A, B, C (GHz): 5.92987, 0.96224, 0.88009
Dipole moment mu (Debye): 1.3994
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1267.6476
Zero-point vibrational energy (Hartree): 0.114113
Internal energy at 0 K (Hartree): -453.913439
Internal energy at 298.15 K (Hartree): -453.905974
Enthalpy at 298.15 K (Hartree): -453.90503
Free energy at 298.15 K (Hartree): -453.945919
Heat capacity at 298.15 K (cal/mol K): 28.015
Atomization energy at 0 K (kcal/mol): -1494.137207049
Atomization energy at 298.15 K (kcal/mol): -1502.784281069
Atomization enthalpy at 298.15 K (kcal/mol): -1511.081205067
Atomization free energy at 298.15 K (kcal/mol): -1391.133487226