Molecule SMILES: CC#CC12C3CC1OC23
Rotational constants A, B, C (GHz): 4.56002, 0.90897, 0.88053
Dipole moment mu (Debye): 1.8852
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1388.1211
Zero-point vibrational energy (Hartree): 0.135373
Internal energy at 0 K (Hartree): -384.599522
Internal energy at 298.15 K (Hartree): -384.591365
Enthalpy at 298.15 K (Hartree): -384.59042
Free energy at 298.15 K (Hartree): -384.634251
Heat capacity at 298.15 K (cal/mol K): 30.011
Atomization energy at 0 K (kcal/mol): -1731.035659747
Atomization energy at 298.15 K (kcal/mol): -1741.0274855541
Atomization enthalpy at 298.15 K (kcal/mol): -1750.509774053
Atomization free energy at 298.15 K (kcal/mol): -1616.9444834031