Molecule SMILES: C#CCC12CC3C(O1)C23
Rotational constants A, B, C (GHz): 4.24754, 1.18168, 1.14943
Dipole moment mu (Debye): 1.9795
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1107.0237
Zero-point vibrational energy (Hartree): 0.134729
Internal energy at 0 K (Hartree): -384.585756
Internal energy at 298.15 K (Hartree): -384.578095
Enthalpy at 298.15 K (Hartree): -384.577151
Free energy at 298.15 K (Hartree): -384.618131
Heat capacity at 298.15 K (cal/mol K): 30.217
Atomization energy at 0 K (kcal/mol): -1722.3973708531
Atomization energy at 298.15 K (kcal/mol): -1732.7004411241
Atomization enthalpy at 298.15 K (kcal/mol): -1742.183357132
Atomization free energy at 298.15 K (kcal/mol): -1606.8290383231