Molecule SMILES: CC12C(C#N)N1CC2=O
Rotational constants A, B, C (GHz): 2.40089, 1.53149, 1.28316
Dipole moment mu (Debye): 3.5801
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1031.145
Zero-point vibrational energy (Hartree): 0.111329
Internal energy at 0 K (Hartree): -416.792607
Internal energy at 298.15 K (Hartree): -416.784363
Enthalpy at 298.15 K (Hartree): -416.783419
Free energy at 298.15 K (Hartree): -416.82558
Heat capacity at 298.15 K (cal/mol K): 30.013
Atomization energy at 0 K (kcal/mol): -1554.989892324
Atomization energy at 298.15 K (kcal/mol): -1563.148764342
Atomization enthalpy at 298.15 K (kcal/mol): -1571.44568834
Atomization free energy at 298.15 K (kcal/mol): -1452.5515581101