Molecule SMILES: O=CN1CC(C#N)C1=O
Rotational constants A, B, C (GHz): 3.786, 1.05056, 0.90323
Dipole moment mu (Debye): 5.5323
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1214.9471
Zero-point vibrational energy (Hartree): 0.088762
Internal energy at 0 K (Hartree): -452.788636
Internal energy at 298.15 K (Hartree): -452.780502
Enthalpy at 298.15 K (Hartree): -452.779558
Free energy at 298.15 K (Hartree): -452.822264
Heat capacity at 298.15 K (cal/mol K): 27.789
Atomization energy at 0 K (kcal/mol): -1416.164821236
Atomization energy at 298.15 K (kcal/mol): -1422.6149862471
Atomization enthalpy at 298.15 K (kcal/mol): -1429.725918235
Atomization free energy at 298.15 K (kcal/mol): -1327.2524435171