Molecule SMILES: CC12C3OC1C3C2C#C
Rotational constants A, B, C (GHz): 3.17666, 1.42867, 1.19834
Dipole moment mu (Debye): 1.3709
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1059.0538
Zero-point vibrational energy (Hartree): 0.13391
Internal energy at 0 K (Hartree): -384.565059
Internal energy at 298.15 K (Hartree): -384.557175
Enthalpy at 298.15 K (Hartree): -384.556231
Free energy at 298.15 K (Hartree): -384.597227
Heat capacity at 298.15 K (cal/mol K): 30.948
Atomization energy at 0 K (kcal/mol): -1709.4098170801
Atomization energy at 298.15 K (kcal/mol): -1719.572952844
Atomization enthalpy at 298.15 K (kcal/mol): -1729.055868852
Atomization free energy at 298.15 K (kcal/mol): -1593.711590187