Molecule SMILES: CC#CC1C2CC(=O)C12
Rotational constants A, B, C (GHz): 2.82591, 1.08138, 0.92927
Dipole moment mu (Debye): 2.979
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1323.0537
Zero-point vibrational energy (Hartree): 0.134367
Internal energy at 0 K (Hartree): -384.657555
Internal energy at 298.15 K (Hartree): -384.648709
Enthalpy at 298.15 K (Hartree): -384.647764
Free energy at 298.15 K (Hartree): -384.692894
Heat capacity at 298.15 K (cal/mol K): 31.747
Atomization energy at 0 K (kcal/mol): -1767.4518895441
Atomization energy at 298.15 K (kcal/mol): -1777.0113616501
Atomization enthalpy at 298.15 K (kcal/mol): -1786.493650149
Atomization free energy at 298.15 K (kcal/mol): -1653.7434936901