Molecule SMILES: C#CC1=C2COC2CC1
Rotational constants A, B, C (GHz): 3.02741, 1.36666, 1.00013
Dipole moment mu (Debye): 1.1151
Isotropic polarizability alpha (Bohr^3): 86.04
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1163.2426
Zero-point vibrational energy (Hartree): 0.136001
Internal energy at 0 K (Hartree): -384.628723
Internal energy at 298.15 K (Hartree): -384.620906
Enthalpy at 298.15 K (Hartree): -384.619961
Free energy at 298.15 K (Hartree): -384.661099
Heat capacity at 298.15 K (cal/mol K): 30.21
Atomization energy at 0 K (kcal/mol): -1749.359550056
Atomization energy at 298.15 K (kcal/mol): -1759.5647289231
Atomization enthalpy at 298.15 K (kcal/mol): -1769.047017422
Atomization free energy at 298.15 K (kcal/mol): -1633.791845035