Molecule SMILES: O=COC(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.0527, 1.21393, 0.8069
Dipole moment mu (Debye): 4.7115
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2974
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1367.7816
Zero-point vibrational energy (Hartree): 0.122482
Internal energy at 0 K (Hartree): -437.895744
Internal energy at 298.15 K (Hartree): -437.88665
Enthalpy at 298.15 K (Hartree): -437.885706
Free energy at 298.15 K (Hartree): -437.931614
Heat capacity at 298.15 K (cal/mol K): 31.283
Atomization energy at 0 K (kcal/mol): -1631.637606638
Atomization energy at 298.15 K (kcal/mol): -1640.15164875
Atomization enthalpy at 298.15 K (kcal/mol): -1649.041568753
Atomization free energy at 298.15 K (kcal/mol): -1524.383768358