Molecule SMILES: CN1CCC(C#N)C1=O
Rotational constants A, B, C (GHz): 2.56259, 1.3955, 1.11729
Dipole moment mu (Debye): 5.6681
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1131.8973
Zero-point vibrational energy (Hartree): 0.137453
Internal energy at 0 K (Hartree): -418.069427
Internal energy at 298.15 K (Hartree): -418.060795
Enthalpy at 298.15 K (Hartree): -418.059851
Free energy at 298.15 K (Hartree): -418.103191
Heat capacity at 298.15 K (cal/mol K): 30.727
Atomization energy at 0 K (kcal/mol): -1728.3543137901
Atomization energy at 298.15 K (kcal/mol): -1738.046817804
Atomization enthalpy at 298.15 K (kcal/mol): -1747.529733812
Atomization free energy at 298.15 K (kcal/mol): -1613.041377423