Molecule SMILES: OC1CC1(CC=O)C#N
Rotational constants A, B, C (GHz): 2.68805, 1.28801, 1.01682
Dipole moment mu (Debye): 3.4471
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1156
Zero-point vibrational energy (Hartree): 0.122508
Internal energy at 0 K (Hartree): -437.887862
Internal energy at 298.15 K (Hartree): -437.879057
Enthalpy at 298.15 K (Hartree): -437.878113
Free energy at 298.15 K (Hartree): -437.921516
Heat capacity at 298.15 K (cal/mol K): 31.985
Atomization energy at 0 K (kcal/mol): -1626.6915807001
Atomization energy at 298.15 K (kcal/mol): -1635.386972913
Atomization enthalpy at 298.15 K (kcal/mol): -1644.276892916
Atomization free energy at 298.15 K (kcal/mol): -1518.0471824761