Molecule SMILES: OC1C2CC2(O)C1C#N
Rotational constants A, B, C (GHz): 2.21989, 1.67335, 1.17063
Dipole moment mu (Debye): 4.713
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1052.4458
Zero-point vibrational energy (Hartree): 0.123453
Internal energy at 0 K (Hartree): -437.859588
Internal energy at 298.15 K (Hartree): -437.851198
Enthalpy at 298.15 K (Hartree): -437.850254
Free energy at 298.15 K (Hartree): -437.892483
Heat capacity at 298.15 K (cal/mol K): 31.702
Atomization energy at 0 K (kcal/mol): -1608.949391234
Atomization energy at 298.15 K (kcal/mol): -1617.9051996821
Atomization enthalpy at 298.15 K (kcal/mol): -1626.795119685
Atomization free energy at 298.15 K (kcal/mol): -1499.828713679