Molecule SMILES: C#CC12CC(C1)OCC2
Rotational constants A, B, C (GHz): 3.52081, 1.34162, 1.1653
Dipole moment mu (Debye): 0.7504
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1093.0231
Zero-point vibrational energy (Hartree): 0.160432
Internal energy at 0 K (Hartree): -385.844168
Internal energy at 298.15 K (Hartree): -385.83645
Enthalpy at 298.15 K (Hartree): -385.835505
Free energy at 298.15 K (Hartree): -385.875953
Heat capacity at 298.15 K (cal/mol K): 31.429
Atomization energy at 0 K (kcal/mol): -1884.2106066471
Atomization energy at 298.15 K (kcal/mol): -1896.2550143931
Atomization enthalpy at 298.15 K (kcal/mol): -1906.923294902
Atomization free energy at 298.15 K (kcal/mol): -1754.9010820351