Molecule SMILES: CC1N2C(=O)CC12C#N
Rotational constants A, B, C (GHz): 2.84229, 1.37408, 1.09639
Dipole moment mu (Debye): 3.8237
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1092.6449
Zero-point vibrational energy (Hartree): 0.111592
Internal energy at 0 K (Hartree): -416.802144
Internal energy at 298.15 K (Hartree): -416.794005
Enthalpy at 298.15 K (Hartree): -416.793061
Free energy at 298.15 K (Hartree): -416.834913
Heat capacity at 298.15 K (cal/mol K): 29.978
Atomization energy at 0 K (kcal/mol): -1560.974445657
Atomization energy at 298.15 K (kcal/mol): -1569.19920612
Atomization enthalpy at 298.15 K (kcal/mol): -1577.496130118
Atomization free energy at 298.15 K (kcal/mol): -1458.408099607