Molecule SMILES: CC1NC2(CC12O)C#N
Rotational constants A, B, C (GHz): 2.92283, 1.29155, 1.07776
Dipole moment mu (Debye): 4.3141
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1149.1219
Zero-point vibrational energy (Hartree): 0.134965
Internal energy at 0 K (Hartree): -417.972674
Internal energy at 298.15 K (Hartree): -417.963773
Enthalpy at 298.15 K (Hartree): -417.962829
Free energy at 298.15 K (Hartree): -418.006117
Heat capacity at 298.15 K (cal/mol K): 33.041
Atomization energy at 0 K (kcal/mol): -1667.640935513
Atomization energy at 298.15 K (kcal/mol): -1677.1646396061
Atomization enthalpy at 298.15 K (kcal/mol): -1686.647555614
Atomization free energy at 298.15 K (kcal/mol): -1552.1265687571