Molecule SMILES: CC1(CC1O)C(=O)C#N
Rotational constants A, B, C (GHz): 2.96601, 1.16658, 0.9764
Dipole moment mu (Debye): 4.964
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2875
LUMO energy (Hartree): -0.0843
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1203.0822
Zero-point vibrational energy (Hartree): 0.121335
Internal energy at 0 K (Hartree): -437.890743
Internal energy at 298.15 K (Hartree): -437.881208
Enthalpy at 298.15 K (Hartree): -437.880264
Free energy at 298.15 K (Hartree): -437.92551
Heat capacity at 298.15 K (cal/mol K): 33.682
Atomization energy at 0 K (kcal/mol): -1628.4994341291
Atomization energy at 298.15 K (kcal/mol): -1636.736744772
Atomization enthalpy at 298.15 K (kcal/mol): -1645.6266647751
Atomization free energy at 298.15 K (kcal/mol): -1520.553453422