Molecule SMILES: CN1CC(CC#N)C1=O
Rotational constants A, B, C (GHz): 3.75659, 0.98572, 0.82431
Dipole moment mu (Debye): 6.9979
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1366.5935
Zero-point vibrational energy (Hartree): 0.135706
Internal energy at 0 K (Hartree): -418.043935
Internal energy at 298.15 K (Hartree): -418.034692
Enthalpy at 298.15 K (Hartree): -418.033747
Free energy at 298.15 K (Hartree): -418.078946
Heat capacity at 298.15 K (cal/mol K): 31.761
Atomization energy at 0 K (kcal/mol): -1712.357854362
Atomization energy at 298.15 K (kcal/mol): -1721.6669503771
Atomization enthalpy at 298.15 K (kcal/mol): -1731.149238876
Atomization free energy at 298.15 K (kcal/mol): -1597.827421718