Molecule SMILES: CC1CC1(C)OCC#C
Rotational constants A, B, C (GHz): 3.20296, 0.98601, 0.90574
Dipole moment mu (Debye): 0.9503
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1401.7392
Zero-point vibrational energy (Hartree): 0.178805
Internal energy at 0 K (Hartree): -387.03311
Internal energy at 298.15 K (Hartree): -387.022766
Enthalpy at 298.15 K (Hartree): -387.021822
Free energy at 298.15 K (Hartree): -387.06873
Heat capacity at 298.15 K (cal/mol K): 38.378
Atomization energy at 0 K (kcal/mol): -2002.4307922111
Atomization energy at 298.15 K (kcal/mol): -2014.6044668111
Atomization enthalpy at 298.15 K (kcal/mol): -2026.459366839
Atomization free energy at 298.15 K (kcal/mol): -1862.1568028421