Molecule SMILES: O=CC1C2CN=CN12
Rotational constants A, B, C (GHz): 3.53011, 2.22141, 1.92449
Dipole moment mu (Debye): 3.5417
Isotropic polarizability alpha (Bohr^3): 62.31
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 733.4741
Zero-point vibrational energy (Hartree): 0.107882
Internal energy at 0 K (Hartree): -378.699889
Internal energy at 298.15 K (Hartree): -378.693301
Enthalpy at 298.15 K (Hartree): -378.692357
Free energy at 298.15 K (Hartree): -378.730986
Heat capacity at 298.15 K (cal/mol K): 23.975
Atomization energy at 0 K (kcal/mol): -1400.65656381
Atomization energy at 298.15 K (kcal/mol): -1408.965410479
Atomization enthalpy at 298.15 K (kcal/mol): -1416.669965981
Atomization free energy at 298.15 K (kcal/mol): -1306.168141117