Molecule SMILES: OC12CC1C(C#C)C2=O
Rotational constants A, B, C (GHz): 3.06965, 1.35141, 1.06323
Dipole moment mu (Debye): 3.0992
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1101.8115
Zero-point vibrational energy (Hartree): 0.109882
Internal energy at 0 K (Hartree): -420.571469
Internal energy at 298.15 K (Hartree): -420.562995
Enthalpy at 298.15 K (Hartree): -420.562051
Free energy at 298.15 K (Hartree): -420.604522
Heat capacity at 298.15 K (cal/mol K): 31.723
Atomization energy at 0 K (kcal/mol): -1577.098916921
Atomization energy at 298.15 K (kcal/mol): -1585.114089378
Atomization enthalpy at 298.15 K (kcal/mol): -1593.411013376
Atomization free energy at 298.15 K (kcal/mol): -1475.0709735931