Molecule SMILES: CC12CC1(C#C)C(=O)N2
Rotational constants A, B, C (GHz): 2.02169, 1.80344, 1.16448
Dipole moment mu (Debye): 4.0623
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1080.3478
Zero-point vibrational energy (Hartree): 0.122516
Internal energy at 0 K (Hartree): -400.716868
Internal energy at 298.15 K (Hartree): -400.708366
Enthalpy at 298.15 K (Hartree): -400.707422
Free energy at 298.15 K (Hartree): -400.749711
Heat capacity at 298.15 K (cal/mol K): 32.38
Atomization energy at 0 K (kcal/mol): -1656.0671595171
Atomization energy at 298.15 K (kcal/mol): -1664.9533144661
Atomization enthalpy at 298.15 K (kcal/mol): -1673.843234469
Atomization free energy at 298.15 K (kcal/mol): -1547.1698751661