Molecule SMILES: CC1(CO)NC1CC#N
Rotational constants A, B, C (GHz): 2.94794, 0.92855, 0.78089
Dipole moment mu (Debye): 6.3134
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1469.6696
Zero-point vibrational energy (Hartree): 0.157971
Internal energy at 0 K (Hartree): -419.196333
Internal energy at 298.15 K (Hartree): -419.18628
Enthalpy at 298.15 K (Hartree): -419.185336
Free energy at 298.15 K (Hartree): -419.23189
Heat capacity at 298.15 K (cal/mol K): 35.726
Atomization energy at 0 K (kcal/mol): -1807.64635103
Atomization energy at 298.15 K (kcal/mol): -1818.224270243
Atomization enthalpy at 298.15 K (kcal/mol): -1828.893178261
Atomization free energy at 298.15 K (kcal/mol): -1680.0875765281