Molecule SMILES: C#CCC1=CCOC1
Rotational constants A, B, C (GHz): 5.061, 1.22397, 1.09141
Dipole moment mu (Debye): 1.6535
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1084.8638
Zero-point vibrational energy (Hartree): 0.129574
Internal energy at 0 K (Hartree): -346.569533
Internal energy at 298.15 K (Hartree): -346.561602
Enthalpy at 298.15 K (Hartree): -346.560658
Free energy at 298.15 K (Hartree): -346.602566
Heat capacity at 298.15 K (cal/mol K): 28.458
Atomization energy at 0 K (kcal/mol): -1616.065343294
Atomization energy at 298.15 K (kcal/mol): -1625.3098058821
Atomization enthalpy at 298.15 K (kcal/mol): -1634.200353394
Atomization free energy at 298.15 K (kcal/mol): -1510.0370300911