Molecule SMILES: C#CC1=CCCCC1=O
Rotational constants A, B, C (GHz): 2.85728, 1.38573, 0.9643
Dipole moment mu (Debye): 3.6855
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 1195.3174
Zero-point vibrational energy (Hartree): 0.135898
Internal energy at 0 K (Hartree): -384.701463
Internal energy at 298.15 K (Hartree): -384.69322
Enthalpy at 298.15 K (Hartree): -384.692276
Free energy at 298.15 K (Hartree): -384.734346
Heat capacity at 298.15 K (cal/mol K): 31.418
Atomization energy at 0 K (kcal/mol): -1795.004554716
Atomization energy at 298.15 K (kcal/mol): -1804.942414749
Atomization enthalpy at 298.15 K (kcal/mol): -1814.425330757
Atomization free energy at 298.15 K (kcal/mol): -1679.754996758