Molecule SMILES: O=CC1(CN1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.17388, 1.27108, 0.98569
Dipole moment mu (Debye): 2.7865
Isotropic polarizability alpha (Bohr^3): 65.08
HOMO energy (Hartree): -0.2873
LUMO energy (Hartree): -0.101
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1116.5766
Zero-point vibrational energy (Hartree): 0.087495
Internal energy at 0 K (Hartree): -452.738888
Internal energy at 298.15 K (Hartree): -452.730413
Enthalpy at 298.15 K (Hartree): -452.729468
Free energy at 298.15 K (Hartree): -452.772822
Heat capacity at 298.15 K (cal/mol K): 29.139
Atomization energy at 0 K (kcal/mol): -1384.947503504
Atomization energy at 298.15 K (kcal/mol): -1391.183687946
Atomization enthalpy at 298.15 K (kcal/mol): -1398.293992425
Atomization free energy at 298.15 K (kcal/mol): -1296.2271435391