Molecule SMILES: CN1C2C(=O)CC12C#N
Rotational constants A, B, C (GHz): 2.78583, 1.36173, 1.08724
Dipole moment mu (Debye): 2.8179
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1099.7682
Zero-point vibrational energy (Hartree): 0.111401
Internal energy at 0 K (Hartree): -416.782755
Internal energy at 298.15 K (Hartree): -416.774626
Enthalpy at 298.15 K (Hartree): -416.773682
Free energy at 298.15 K (Hartree): -416.815599
Heat capacity at 298.15 K (cal/mol K): 29.922
Atomization energy at 0 K (kcal/mol): -1548.807673656
Atomization energy at 298.15 K (kcal/mol): -1557.038709209
Atomization enthalpy at 298.15 K (kcal/mol): -1565.335633207
Atomization free energy at 298.15 K (kcal/mol): -1446.288390781