Molecule SMILES: CC#CC1CCOCO1
Rotational constants A, B, C (GHz): 4.64833, 0.79692, 0.71223
Dipole moment mu (Debye): 1.9981
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1607.8577
Zero-point vibrational energy (Hartree): 0.15928
Internal energy at 0 K (Hartree): -423.002608
Internal energy at 298.15 K (Hartree): -422.993501
Enthalpy at 298.15 K (Hartree): -422.992557
Free energy at 298.15 K (Hartree): -423.038398
Heat capacity at 298.15 K (cal/mol K): 32.629
Atomization energy at 0 K (kcal/mol): -1846.9572798441
Atomization energy at 298.15 K (kcal/mol): -1858.1294500801
Atomization enthalpy at 298.15 K (kcal/mol): -1868.798358098
Atomization free energy at 298.15 K (kcal/mol): -1719.904905105