Molecule SMILES: C#CCC1=CCCC1=O
Rotational constants A, B, C (GHz): 3.16742, 1.11967, 0.83993
Dipole moment mu (Debye): 2.9997
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1327.3801
Zero-point vibrational energy (Hartree): 0.134823
Internal energy at 0 K (Hartree): -384.701453
Internal energy at 298.15 K (Hartree): -384.692748
Enthalpy at 298.15 K (Hartree): -384.691804
Free energy at 298.15 K (Hartree): -384.735717
Heat capacity at 298.15 K (cal/mol K): 31.873
Atomization energy at 0 K (kcal/mol): -1794.9982796261
Atomization energy at 298.15 K (kcal/mol): -1804.6462305011
Atomization enthalpy at 298.15 K (kcal/mol): -1814.129146509
Atomization free energy at 298.15 K (kcal/mol): -1680.6153115971