Molecule SMILES: CC#CC1=CCC2OC12
Rotational constants A, B, C (GHz): 4.77344, 0.85141, 0.75832
Dipole moment mu (Debye): 1.873
Isotropic polarizability alpha (Bohr^3): 88.46
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1513.2045
Zero-point vibrational energy (Hartree): 0.135213
Internal energy at 0 K (Hartree): -384.661629
Internal energy at 298.15 K (Hartree): -384.653066
Enthalpy at 298.15 K (Hartree): -384.652122
Free energy at 298.15 K (Hartree): -384.69701
Heat capacity at 298.15 K (cal/mol K): 30.891
Atomization energy at 0 K (kcal/mol): -1770.0083612101
Atomization energy at 298.15 K (kcal/mol): -1779.7454183631
Atomization enthalpy at 298.15 K (kcal/mol): -1789.228334371
Atomization free energy at 298.15 K (kcal/mol): -1656.3263207341