Molecule SMILES: CC#CC1C2CC1C2O
Rotational constants A, B, C (GHz): 4.51426, 0.833, 0.77177
Dipole moment mu (Debye): 1.3456
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1530.0929
Zero-point vibrational energy (Hartree): 0.158504
Internal energy at 0 K (Hartree): -385.812802
Internal energy at 298.15 K (Hartree): -385.803728
Enthalpy at 298.15 K (Hartree): -385.802784
Free energy at 298.15 K (Hartree): -385.848272
Heat capacity at 298.15 K (cal/mol K): 33.348
Atomization energy at 0 K (kcal/mol): -1864.528159353
Atomization energy at 298.15 K (kcal/mol): -1875.7216648951
Atomization enthalpy at 298.15 K (kcal/mol): -1886.390572913
Atomization free energy at 298.15 K (kcal/mol): -1737.5310054061