Molecule SMILES: OC1C2CN2C1C1CN1
Rotational constants A, B, C (GHz): 2.8427, 1.33304, 1.06404
Dipole moment mu (Debye): 1.2006
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1165.0622
Zero-point vibrational energy (Hartree): 0.160418
Internal energy at 0 K (Hartree): -419.117429
Internal energy at 298.15 K (Hartree): -419.109138
Enthalpy at 298.15 K (Hartree): -419.108194
Free energy at 298.15 K (Hartree): -419.150924
Heat capacity at 298.15 K (cal/mol K): 31.538
Atomization energy at 0 K (kcal/mol): -1758.1333808941
Atomization energy at 298.15 K (kcal/mol): -1769.816970965
Atomization enthalpy at 298.15 K (kcal/mol): -1780.485878983
Atomization free energy at 298.15 K (kcal/mol): -1629.280682834