Molecule SMILES: CC1C2OC2CC1C#C
Rotational constants A, B, C (GHz): 2.94253, 1.38465, 1.10348
Dipole moment mu (Debye): 1.7687
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1133.2121
Zero-point vibrational energy (Hartree): 0.158886
Internal energy at 0 K (Hartree): -385.849536
Internal energy at 298.15 K (Hartree): -385.841049
Enthalpy at 298.15 K (Hartree): -385.840105
Free energy at 298.15 K (Hartree): -385.882869
Heat capacity at 298.15 K (cal/mol K): 32.813
Atomization energy at 0 K (kcal/mol): -1887.5790749591
Atomization energy at 298.15 K (kcal/mol): -1899.140928284
Atomization enthalpy at 298.15 K (kcal/mol): -1909.809836302
Atomization free energy at 298.15 K (kcal/mol): -1759.240934279