Molecule SMILES: CCC1(CCC#C)CO1
Rotational constants A, B, C (GHz): 2.64709, 0.9345, 0.77711
Dipole moment mu (Debye): 1.8418
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1531.9307
Zero-point vibrational energy (Hartree): 0.179569
Internal energy at 0 K (Hartree): -387.041663
Internal energy at 298.15 K (Hartree): -387.031383
Enthalpy at 298.15 K (Hartree): -387.030439
Free energy at 298.15 K (Hartree): -387.07764
Heat capacity at 298.15 K (cal/mol K): 37.531
Atomization energy at 0 K (kcal/mol): -2007.7978766881
Atomization energy at 298.15 K (kcal/mol): -2020.0117118641
Atomization enthalpy at 298.15 K (kcal/mol): -2031.866611892
Atomization free energy at 298.15 K (kcal/mol): -1867.747908032