Molecule SMILES: CC#CC1(C)OC2CC12
Rotational constants A, B, C (GHz): 2.91036, 1.10501, 0.93114
Dipole moment mu (Debye): 1.6582
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1348.0169
Zero-point vibrational energy (Hartree): 0.156584
Internal energy at 0 K (Hartree): -385.826534
Internal energy at 298.15 K (Hartree): -385.817092
Enthalpy at 298.15 K (Hartree): -385.816148
Free energy at 298.15 K (Hartree): -385.861697
Heat capacity at 298.15 K (cal/mol K): 34.559
Atomization energy at 0 K (kcal/mol): -1873.145112941
Atomization energy at 298.15 K (kcal/mol): -1884.1076951711
Atomization enthalpy at 298.15 K (kcal/mol): -1894.776603189
Atomization free energy at 298.15 K (kcal/mol): -1745.9553137311