Molecule SMILES: CC1CC(C1)OCC#C
Rotational constants A, B, C (GHz): 6.4259, 0.65029, 0.62893
Dipole moment mu (Debye): 1.3075
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1817.4012
Zero-point vibrational energy (Hartree): 0.179938
Internal energy at 0 K (Hartree): -387.035293
Internal energy at 298.15 K (Hartree): -387.025362
Enthalpy at 298.15 K (Hartree): -387.024418
Free energy at 298.15 K (Hartree): -387.070881
Heat capacity at 298.15 K (cal/mol K): 36.375
Atomization energy at 0 K (kcal/mol): -2003.8006443581
Atomization energy at 298.15 K (kcal/mol): -2016.233480175
Atomization enthalpy at 298.15 K (kcal/mol): -2028.088380203
Atomization free energy at 298.15 K (kcal/mol): -1863.506574701