Molecule SMILES: CC1(CCC(=O)C1)C#C
Rotational constants A, B, C (GHz): 2.44884, 1.29704, 1.17428
Dipole moment mu (Debye): 2.7804
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1165.7442
Zero-point vibrational energy (Hartree): 0.157381
Internal energy at 0 K (Hartree): -385.897431
Internal energy at 298.15 K (Hartree): -385.888406
Enthalpy at 298.15 K (Hartree): -385.887462
Free energy at 298.15 K (Hartree): -385.931031
Heat capacity at 298.15 K (cal/mol K): 34.694
Atomization energy at 0 K (kcal/mol): -1917.633618514
Atomization energy at 298.15 K (kcal/mol): -1928.857871997
Atomization enthalpy at 298.15 K (kcal/mol): -1939.526780015
Atomization free energy at 298.15 K (kcal/mol): -1789.4630227371