Molecule SMILES: C#CC1CC11COC1
Rotational constants A, B, C (GHz): 4.16456, 1.47539, 1.26334
Dipole moment mu (Debye): 1.6249
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 973.7019
Zero-point vibrational energy (Hartree): 0.129301
Internal energy at 0 K (Hartree): -346.528495
Internal energy at 298.15 K (Hartree): -346.520842
Enthalpy at 298.15 K (Hartree): -346.519898
Free energy at 298.15 K (Hartree): -346.560619
Heat capacity at 298.15 K (cal/mol K): 28.499
Atomization energy at 0 K (kcal/mol): -1590.3136289521
Atomization energy at 298.15 K (kcal/mol): -1599.7325390421
Atomization enthalpy at 298.15 K (kcal/mol): -1608.623086554
Atomization free energy at 298.15 K (kcal/mol): -1483.714910068