Molecule SMILES: CC1(CC1NC=O)C#N
Rotational constants A, B, C (GHz): 2.6128, 1.16771, 1.04242
Dipole moment mu (Debye): 6.5841
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1207.4854
Zero-point vibrational energy (Hartree): 0.13498
Internal energy at 0 K (Hartree): -418.035205
Internal energy at 298.15 K (Hartree): -418.025841
Enthalpy at 298.15 K (Hartree): -418.024897
Free energy at 298.15 K (Hartree): -418.070024
Heat capacity at 298.15 K (cal/mol K): 33.237
Atomization energy at 0 K (kcal/mol): -1706.8797007921
Atomization energy at 298.15 K (kcal/mol): -1716.1128682181
Atomization enthalpy at 298.15 K (kcal/mol): -1725.5957842261
Atomization free energy at 298.15 K (kcal/mol): -1592.22878642