Molecule SMILES: CC#CCC(=O)C1CC1
Rotational constants A, B, C (GHz): 6.04324, 0.63705, 0.60788
Dipole moment mu (Debye): 2.2735
Isotropic polarizability alpha (Bohr^3): 86.76
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1880.1352
Zero-point vibrational energy (Hartree): 0.156504
Internal energy at 0 K (Hartree): -385.876628
Internal energy at 298.15 K (Hartree): -385.866334
Enthalpy at 298.15 K (Hartree): -385.865389
Free energy at 298.15 K (Hartree): -385.914815
Heat capacity at 298.15 K (cal/mol K): 35.247
Atomization energy at 0 K (kcal/mol): -1904.579548787
Atomization energy at 298.15 K (kcal/mol): -1915.0074933491
Atomization enthalpy at 298.15 K (kcal/mol): -1925.675773858
Atomization free energy at 298.15 K (kcal/mol): -1779.287336793