Molecule SMILES: CC1(CO)CN1CC#N
Rotational constants A, B, C (GHz): 3.11479, 0.89597, 0.84303
Dipole moment mu (Debye): 3.6367
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1429.9697
Zero-point vibrational energy (Hartree): 0.157614
Internal energy at 0 K (Hartree): -419.182963
Internal energy at 298.15 K (Hartree): -419.173137
Enthalpy at 298.15 K (Hartree): -419.172193
Free energy at 298.15 K (Hartree): -419.218326
Heat capacity at 298.15 K (cal/mol K): 35.382
Atomization energy at 0 K (kcal/mol): -1799.2565557
Atomization energy at 298.15 K (kcal/mol): -1809.976919456
Atomization enthalpy at 298.15 K (kcal/mol): -1820.645827474
Atomization free energy at 298.15 K (kcal/mol): -1671.576044452