Molecule SMILES: CC12CC(=O)N1C2C#C
Rotational constants A, B, C (GHz): 2.1412, 1.76751, 1.19162
Dipole moment mu (Debye): 4.0128
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1064.3668
Zero-point vibrational energy (Hartree): 0.121818
Internal energy at 0 K (Hartree): -400.700048
Internal energy at 298.15 K (Hartree): -400.691567
Enthalpy at 298.15 K (Hartree): -400.690622
Free energy at 298.15 K (Hartree): -400.732964
Heat capacity at 298.15 K (cal/mol K): 32.017
Atomization energy at 0 K (kcal/mol): -1645.512458137
Atomization energy at 298.15 K (kcal/mol): -1654.4117907751
Atomization enthalpy at 298.15 K (kcal/mol): -1663.301083269
Atomization free energy at 298.15 K (kcal/mol): -1536.660981943