Molecule SMILES: CCC(C=O)C#CCO
Rotational constants A, B, C (GHz): 2.99246, 0.67688, 0.56995
Dipole moment mu (Debye): 2.4761
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1926.8578
Zero-point vibrational energy (Hartree): 0.155604
Internal energy at 0 K (Hartree): -423.001607
Internal energy at 298.15 K (Hartree): -422.990549
Enthalpy at 298.15 K (Hartree): -422.989605
Free energy at 298.15 K (Hartree): -423.040262
Heat capacity at 298.15 K (cal/mol K): 37.059
Atomization energy at 0 K (kcal/mol): -1846.329143335
Atomization energy at 298.15 K (kcal/mol): -1856.277043512
Atomization enthalpy at 298.15 K (kcal/mol): -1866.94595153
Atomization free energy at 298.15 K (kcal/mol): -1721.074581881