Molecule SMILES: OC1(CC2COC12)C#C
Rotational constants A, B, C (GHz): 3.3621, 1.30321, 1.19516
Dipole moment mu (Debye): 2.6899
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1080.0453
Zero-point vibrational energy (Hartree): 0.134103
Internal energy at 0 K (Hartree): -421.743281
Internal energy at 298.15 K (Hartree): -421.734825
Enthalpy at 298.15 K (Hartree): -421.733881
Free energy at 298.15 K (Hartree): -421.776449
Heat capacity at 298.15 K (cal/mol K): 32.018
Atomization energy at 0 K (kcal/mol): -1684.5698733151
Atomization energy at 298.15 K (kcal/mol): -1694.373446422
Atomization enthalpy at 298.15 K (kcal/mol): -1703.85636243
Atomization free energy at 298.15 K (kcal/mol): -1569.24313175