Molecule SMILES: OC1C2C1C1=CN=CN21
Rotational constants A, B, C (GHz): 5.14848, 1.21446, 1.11002
Dipole moment mu (Debye): 3.8562
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1059.6407
Zero-point vibrational energy (Hartree): 0.114599
Internal energy at 0 K (Hartree): -416.761236
Internal energy at 298.15 K (Hartree): -416.754468
Enthalpy at 298.15 K (Hartree): -416.753524
Free energy at 298.15 K (Hartree): -416.792397
Heat capacity at 298.15 K (cal/mol K): 26.589
Atomization energy at 0 K (kcal/mol): -1535.3043074851
Atomization energy at 298.15 K (kcal/mol): -1544.389382787
Atomization enthalpy at 298.15 K (kcal/mol): -1552.6863067851
Atomization free energy at 298.15 K (kcal/mol): -1431.728926963