Molecule SMILES: CC1(CO)CC(N1)C#N
Rotational constants A, B, C (GHz): 3.02326, 1.02742, 0.90137
Dipole moment mu (Debye): 4.0904
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1330.8017
Zero-point vibrational energy (Hartree): 0.159089
Internal energy at 0 K (Hartree): -419.197782
Internal energy at 298.15 K (Hartree): -419.188479
Enthalpy at 298.15 K (Hartree): -419.187535
Free energy at 298.15 K (Hartree): -419.232315
Heat capacity at 298.15 K (cal/mol K): 34.49
Atomization energy at 0 K (kcal/mol): -1808.5556115711
Atomization energy at 298.15 K (kcal/mol): -1819.604162534
Atomization enthalpy at 298.15 K (kcal/mol): -1830.273070552
Atomization free energy at 298.15 K (kcal/mol): -1680.3542678531