Molecule SMILES: CC(C#C)C1CC2OC12
Rotational constants A, B, C (GHz): 2.85807, 1.24456, 0.97458
Dipole moment mu (Debye): 1.9272
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1241.2062
Zero-point vibrational energy (Hartree): 0.157332
Internal energy at 0 K (Hartree): -385.81734
Internal energy at 298.15 K (Hartree): -385.808448
Enthalpy at 298.15 K (Hartree): -385.807503
Free energy at 298.15 K (Hartree): -385.851058
Heat capacity at 298.15 K (cal/mol K): 33.735
Atomization energy at 0 K (kcal/mol): -1867.3757951951
Atomization energy at 298.15 K (kcal/mol): -1878.6835073751
Atomization enthalpy at 298.15 K (kcal/mol): -1889.351787884
Atomization free energy at 298.15 K (kcal/mol): -1739.2792454801