Molecule SMILES: CC1N2CC(=O)C12C#C
Rotational constants A, B, C (GHz): 2.23434, 1.59461, 1.20314
Dipole moment mu (Debye): 2.4272
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1082.1324
Zero-point vibrational energy (Hartree): 0.122014
Internal energy at 0 K (Hartree): -400.685883
Internal energy at 298.15 K (Hartree): -400.677392
Enthalpy at 298.15 K (Hartree): -400.676448
Free energy at 298.15 K (Hartree): -400.71884
Heat capacity at 298.15 K (cal/mol K): 31.987
Atomization energy at 0 K (kcal/mol): -1636.623793152
Atomization energy at 298.15 K (kcal/mol): -1645.5168507
Atomization enthalpy at 298.15 K (kcal/mol): -1654.406770703
Atomization free energy at 298.15 K (kcal/mol): -1527.798044827