Molecule SMILES: CC1(CN1)C(O)CC#N
Rotational constants A, B, C (GHz): 3.19234, 0.98293, 0.85848
Dipole moment mu (Debye): 6.0517
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1374.9084
Zero-point vibrational energy (Hartree): 0.15804
Internal energy at 0 K (Hartree): -419.194883
Internal energy at 298.15 K (Hartree): -419.185139
Enthalpy at 298.15 K (Hartree): -419.184195
Free energy at 298.15 K (Hartree): -419.229899
Heat capacity at 298.15 K (cal/mol K): 35.58
Atomization energy at 0 K (kcal/mol): -1806.73646298
Atomization energy at 298.15 K (kcal/mol): -1817.508282474
Atomization enthalpy at 298.15 K (kcal/mol): -1828.177190492
Atomization free energy at 298.15 K (kcal/mol): -1678.838206109