Molecule SMILES: C#CCC1CC2OC12
Rotational constants A, B, C (GHz): 5.73462, 1.24767, 1.15261
Dipole moment mu (Debye): 1.7808
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1032.5666
Zero-point vibrational energy (Hartree): 0.129317
Internal energy at 0 K (Hartree): -346.527864
Internal energy at 298.15 K (Hartree): -346.520398
Enthalpy at 298.15 K (Hartree): -346.519453
Free energy at 298.15 K (Hartree): -346.559884
Heat capacity at 298.15 K (cal/mol K): 28.156
Atomization energy at 0 K (kcal/mol): -1589.9176707731
Atomization energy at 298.15 K (kcal/mol): -1599.4539250461
Atomization enthalpy at 298.15 K (kcal/mol): -1608.343845049
Atomization free energy at 298.15 K (kcal/mol): -1483.2536909531