Molecule SMILES: O=CN1CC1(C=O)C#N
Rotational constants A, B, C (GHz): 2.82327, 1.2239, 0.98081
Dipole moment mu (Debye): 3.5459
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2877
LUMO energy (Hartree): -0.0722
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1151.7847
Zero-point vibrational energy (Hartree): 0.086586
Internal energy at 0 K (Hartree): -452.743303
Internal energy at 298.15 K (Hartree): -452.734705
Enthalpy at 298.15 K (Hartree): -452.733761
Free energy at 298.15 K (Hartree): -452.777297
Heat capacity at 298.15 K (cal/mol K): 29.255
Atomization energy at 0 K (kcal/mol): -1387.7179557391
Atomization energy at 298.15 K (kcal/mol): -1393.8769565741
Atomization enthalpy at 298.15 K (kcal/mol): -1400.987888562
Atomization free energy at 298.15 K (kcal/mol): -1299.035246314