Molecule SMILES: OC(C=O)(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.23253, 1.41291, 1.17143
Dipole moment mu (Debye): 3.3727
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2903
LUMO energy (Hartree): -0.0673
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1112.6097
Zero-point vibrational energy (Hartree): 0.121906
Internal energy at 0 K (Hartree): -437.882391
Internal energy at 298.15 K (Hartree): -437.873378
Enthalpy at 298.15 K (Hartree): -437.872434
Free energy at 298.15 K (Hartree): -437.916424
Heat capacity at 298.15 K (cal/mol K): 32.564
Atomization energy at 0 K (kcal/mol): -1623.258478961
Atomization energy at 298.15 K (kcal/mol): -1631.823349302
Atomization enthalpy at 298.15 K (kcal/mol): -1640.713269305
Atomization free energy at 298.15 K (kcal/mol): -1514.851906648