Molecule SMILES: CC1C2(O)CCC12C#C
Rotational constants A, B, C (GHz): 2.10719, 1.40685, 1.28345
Dipole moment mu (Debye): 1.3908
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1144.5796
Zero-point vibrational energy (Hartree): 0.156683
Internal energy at 0 K (Hartree): -385.831416
Internal energy at 298.15 K (Hartree): -385.821964
Enthalpy at 298.15 K (Hartree): -385.821019
Free energy at 298.15 K (Hartree): -385.865042
Heat capacity at 298.15 K (cal/mol K): 35.999
Atomization energy at 0 K (kcal/mol): -1876.208611879
Atomization energy at 298.15 K (kcal/mol): -1887.164919019
Atomization enthalpy at 298.15 K (kcal/mol): -1897.833199528
Atomization free energy at 298.15 K (kcal/mol): -1748.054331336