Molecule SMILES: CN=CN1C2CC1C2=O
Rotational constants A, B, C (GHz): 5.5403, 0.89332, 0.87975
Dipole moment mu (Debye): 3.0299
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1353.6757
Zero-point vibrational energy (Hartree): 0.134675
Internal energy at 0 K (Hartree): -417.937938
Internal energy at 298.15 K (Hartree): -417.929696
Enthalpy at 298.15 K (Hartree): -417.928751
Free energy at 298.15 K (Hartree): -417.971033
Heat capacity at 298.15 K (cal/mol K): 30.489
Atomization energy at 0 K (kcal/mol): -1645.843782889
Atomization energy at 298.15 K (kcal/mol): -1655.781015413
Atomization enthalpy at 298.15 K (kcal/mol): -1665.263303912
Atomization free energy at 298.15 K (kcal/mol): -1530.111043001