Molecule SMILES: OC12CC3C1C(C#C)C23
Rotational constants A, B, C (GHz): 3.4286, 1.46546, 1.18142
Dipole moment mu (Debye): 1.7857
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1046.7934
Zero-point vibrational energy (Hartree): 0.134636
Internal energy at 0 K (Hartree): -384.577451
Internal energy at 298.15 K (Hartree): -384.569663
Enthalpy at 298.15 K (Hartree): -384.568719
Free energy at 298.15 K (Hartree): -384.609409
Heat capacity at 298.15 K (cal/mol K): 31.03
Atomization energy at 0 K (kcal/mol): -1717.185908608
Atomization energy at 298.15 K (kcal/mol): -1727.409285236
Atomization enthalpy at 298.15 K (kcal/mol): -1736.892201244
Atomization free energy at 298.15 K (kcal/mol): -1601.3559048251