Molecule SMILES: CCC1(CC#C)CCO1
Rotational constants A, B, C (GHz): 2.14811, 1.36194, 1.01704
Dipole moment mu (Debye): 1.971
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1273.5934
Zero-point vibrational energy (Hartree): 0.180276
Internal energy at 0 K (Hartree): -387.04569
Internal energy at 298.15 K (Hartree): -387.035803
Enthalpy at 298.15 K (Hartree): -387.034859
Free energy at 298.15 K (Hartree): -387.080806
Heat capacity at 298.15 K (cal/mol K): 36.621
Atomization energy at 0 K (kcal/mol): -2010.324855431
Atomization energy at 298.15 K (kcal/mol): -2022.7853016441
Atomization enthalpy at 298.15 K (kcal/mol): -2034.640201672
Atomization free energy at 298.15 K (kcal/mol): -1869.7346015261