Molecule SMILES: CC(C#C)C12CC1OC2
Rotational constants A, B, C (GHz): 2.87366, 1.26615, 1.0285
Dipole moment mu (Debye): 1.7046
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1205.0357
Zero-point vibrational energy (Hartree): 0.157248
Internal energy at 0 K (Hartree): -385.809739
Internal energy at 298.15 K (Hartree): -385.800771
Enthalpy at 298.15 K (Hartree): -385.799827
Free energy at 298.15 K (Hartree): -385.843542
Heat capacity at 298.15 K (cal/mol K): 33.997
Atomization energy at 0 K (kcal/mol): -1862.606099286
Atomization energy at 298.15 K (kcal/mol): -1873.8661207821
Atomization enthalpy at 298.15 K (kcal/mol): -1884.5350288
Atomization free energy at 298.15 K (kcal/mol): -1734.5628878361