Molecule SMILES: CC#CC1CC2(C)OC12
Rotational constants A, B, C (GHz): 5.20758, 0.78762, 0.75489
Dipole moment mu (Debye): 1.5792
Isotropic polarizability alpha (Bohr^3): 86.08
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1590.1575
Zero-point vibrational energy (Hartree): 0.156703
Internal energy at 0 K (Hartree): -385.836839
Internal energy at 298.15 K (Hartree): -385.827176
Enthalpy at 298.15 K (Hartree): -385.826232
Free energy at 298.15 K (Hartree): -385.873208
Heat capacity at 298.15 K (cal/mol K): 34.457
Atomization energy at 0 K (kcal/mol): -1879.6115931861
Atomization energy at 298.15 K (kcal/mol): -1890.4354959271
Atomization enthalpy at 298.15 K (kcal/mol): -1901.104403945
Atomization free energy at 298.15 K (kcal/mol): -1753.1785698301