Molecule SMILES: CC12CC1C(=O)C2C#C
Rotational constants A, B, C (GHz): 1.98888, 1.70642, 1.15659
Dipole moment mu (Debye): 3.4963
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1114.0491
Zero-point vibrational energy (Hartree): 0.133745
Internal energy at 0 K (Hartree): -384.652417
Internal energy at 298.15 K (Hartree): -384.643773
Enthalpy at 298.15 K (Hartree): -384.642829
Free energy at 298.15 K (Hartree): -384.685592
Heat capacity at 298.15 K (cal/mol K): 32.766
Atomization energy at 0 K (kcal/mol): -1764.2277483021
Atomization energy at 298.15 K (kcal/mol): -1773.9139772261
Atomization enthalpy at 298.15 K (kcal/mol): -1783.396893234
Atomization free energy at 298.15 K (kcal/mol): -1649.161422972