Molecule SMILES: C#CC12COC1C=CC2
Rotational constants A, B, C (GHz): 2.66737, 1.62603, 1.27991
Dipole moment mu (Debye): 1.7289
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1021.5723
Zero-point vibrational energy (Hartree): 0.136122
Internal energy at 0 K (Hartree): -384.644867
Internal energy at 298.15 K (Hartree): -384.637197
Enthalpy at 298.15 K (Hartree): -384.636253
Free energy at 298.15 K (Hartree): -384.677009
Heat capacity at 298.15 K (cal/mol K): 29.98
Atomization energy at 0 K (kcal/mol): -1759.490055352
Atomization energy at 298.15 K (kcal/mol): -1769.7874780421
Atomization enthalpy at 298.15 K (kcal/mol): -1779.27039405
Atomization free energy at 298.15 K (kcal/mol): -1643.775513225