Molecule SMILES: CCOC1(CC1)C#CC
Rotational constants A, B, C (GHz): 1.97179, 1.05426, 0.75147
Dipole moment mu (Debye): 1.2505
Isotropic polarizability alpha (Bohr^3): 89.64
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1615.4496
Zero-point vibrational energy (Hartree): 0.179223
Internal energy at 0 K (Hartree): -387.049359
Internal energy at 298.15 K (Hartree): -387.038596
Enthalpy at 298.15 K (Hartree): -387.037652
Free energy at 298.15 K (Hartree): -387.086587
Heat capacity at 298.15 K (cal/mol K): 37.902
Atomization energy at 0 K (kcal/mol): -2012.627185952
Atomization energy at 298.15 K (kcal/mol): -2024.537934281
Atomization enthalpy at 298.15 K (kcal/mol): -2036.392834309
Atomization free energy at 298.15 K (kcal/mol): -1873.362231055