Molecule SMILES: C#CCC1CCOC1
Rotational constants A, B, C (GHz): 5.20623, 1.17321, 1.00614
Dipole moment mu (Debye): 1.539
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1151.7781
Zero-point vibrational energy (Hartree): 0.154031
Internal energy at 0 K (Hartree): -347.775476
Internal energy at 298.15 K (Hartree): -347.767305
Enthalpy at 298.15 K (Hartree): -347.766361
Free energy at 298.15 K (Hartree): -347.80901
Heat capacity at 298.15 K (cal/mol K): 29.704
Atomization energy at 0 K (kcal/mol): -1744.9538093671
Atomization energy at 298.15 K (kcal/mol): -1755.8247752831
Atomization enthalpy at 298.15 K (kcal/mol): -1765.901314805
Atomization free energy at 298.15 K (kcal/mol): -1625.8689164011