Molecule SMILES: CC#CCC1(C)OC1C
Rotational constants A, B, C (GHz): 3.46359, 0.77761, 0.71866
Dipole moment mu (Debye): 1.5816
Isotropic polarizability alpha (Bohr^3): 88.34
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1697.1962
Zero-point vibrational energy (Hartree): 0.178491
Internal energy at 0 K (Hartree): -387.061217
Internal energy at 298.15 K (Hartree): -387.050106
Enthalpy at 298.15 K (Hartree): -387.049161
Free energy at 298.15 K (Hartree): -387.100513
Heat capacity at 298.15 K (cal/mol K): 38.662
Atomization energy at 0 K (kcal/mol): -2020.0681876741
Atomization energy at 298.15 K (kcal/mol): -2031.7605628711
Atomization enthalpy at 298.15 K (kcal/mol): -2043.61483539
Atomization free energy at 298.15 K (kcal/mol): -1882.1009213891