Molecule SMILES: C#CC1CC(=O)C(=O)C1
Rotational constants A, B, C (GHz): 3.56114, 1.09, 0.86125
Dipole moment mu (Debye): 3.9969
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0949
HOMO-LUMO gap (Hartree): 0.1445
Electronic spatial extent r2 (Bohr^2): 1257.9894
Zero-point vibrational energy (Hartree): 0.110711
Internal energy at 0 K (Hartree): -420.627796
Internal energy at 298.15 K (Hartree): -420.619526
Enthalpy at 298.15 K (Hartree): -420.618582
Free energy at 298.15 K (Hartree): -420.66106
Heat capacity at 298.15 K (cal/mol K): 30.619
Atomization energy at 0 K (kcal/mol): -1612.4446163641
Atomization energy at 298.15 K (kcal/mol): -1620.5878006571
Atomization enthalpy at 298.15 K (kcal/mol): -1628.884724655
Atomization free energy at 298.15 K (kcal/mol): -1510.5490774351