Molecule SMILES: CC#CC(=O)C1CCC1
Rotational constants A, B, C (GHz): 3.55563, 0.81194, 0.70539
Dipole moment mu (Debye): 3.4545
Isotropic polarizability alpha (Bohr^3): 87.65
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1651.7887
Zero-point vibrational energy (Hartree): 0.157569
Internal energy at 0 K (Hartree): -385.874837
Internal energy at 298.15 K (Hartree): -385.864896
Enthalpy at 298.15 K (Hartree): -385.863951
Free energy at 298.15 K (Hartree): -385.912692
Heat capacity at 298.15 K (cal/mol K): 34.044
Atomization energy at 0 K (kcal/mol): -1903.4556801681
Atomization energy at 298.15 K (kcal/mol): -1914.105135407
Atomization enthalpy at 298.15 K (kcal/mol): -1924.773415916
Atomization free energy at 298.15 K (kcal/mol): -1777.955135186