Molecule SMILES: OC1CN2C1=NC=C2O
Rotational constants A, B, C (GHz): 3.6984, 1.30329, 1.01274
Dipole moment mu (Debye): 3.1265
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1110.3813
Zero-point vibrational energy (Hartree): 0.11379
Internal energy at 0 K (Hartree): -453.929674
Internal energy at 298.15 K (Hartree): -453.921906
Enthalpy at 298.15 K (Hartree): -453.920962
Free energy at 298.15 K (Hartree): -453.962149
Heat capacity at 298.15 K (cal/mol K): 28.945
Atomization energy at 0 K (kcal/mol): -1504.324815664
Atomization energy at 298.15 K (kcal/mol): -1512.781754457
Atomization enthalpy at 298.15 K (kcal/mol): -1521.078678455
Atomization free energy at 298.15 K (kcal/mol): -1401.317958296