Molecule SMILES: CC#CCC1COCO1
Rotational constants A, B, C (GHz): 4.95036, 0.70864, 0.6508
Dipole moment mu (Debye): 1.2332
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1736.1568
Zero-point vibrational energy (Hartree): 0.1583
Internal energy at 0 K (Hartree): -423.000309
Internal energy at 298.15 K (Hartree): -422.990568
Enthalpy at 298.15 K (Hartree): -422.989624
Free energy at 298.15 K (Hartree): -423.037863
Heat capacity at 298.15 K (cal/mol K): 33.087
Atomization energy at 0 K (kcal/mol): -1845.5146366531
Atomization energy at 298.15 K (kcal/mol): -1856.2889661831
Atomization enthalpy at 298.15 K (kcal/mol): -1866.957874201
Atomization free energy at 298.15 K (kcal/mol): -1719.5691877901