Molecule SMILES: O=C(CC1CCO1)C#N
Rotational constants A, B, C (GHz): 2.99203, 1.07534, 0.8832
Dipole moment mu (Debye): 5.2441
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0877
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1297.4618
Zero-point vibrational energy (Hartree): 0.123125
Internal energy at 0 K (Hartree): -437.88057
Internal energy at 298.15 K (Hartree): -437.871656
Enthalpy at 298.15 K (Hartree): -437.870712
Free energy at 298.15 K (Hartree): -437.916401
Heat capacity at 298.15 K (cal/mol K): 30.279
Atomization energy at 0 K (kcal/mol): -1622.1157850721
Atomization energy at 298.15 K (kcal/mol): -1630.7427788041
Atomization enthalpy at 298.15 K (kcal/mol): -1639.632698807
Atomization free energy at 298.15 K (kcal/mol): -1514.837473941