Molecule SMILES: C#CC1CC2OC2C1
Rotational constants A, B, C (GHz): 4.96764, 1.43688, 1.30713
Dipole moment mu (Debye): 1.8624
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 948.3089
Zero-point vibrational energy (Hartree): 0.130769
Internal energy at 0 K (Hartree): -346.560678
Internal energy at 298.15 K (Hartree): -346.553559
Enthalpy at 298.15 K (Hartree): -346.552615
Free energy at 298.15 K (Hartree): -346.592468
Heat capacity at 298.15 K (cal/mol K): 27.29
Atomization energy at 0 K (kcal/mol): -1610.508751099
Atomization energy at 298.15 K (kcal/mol): -1620.2627509951
Atomization enthalpy at 298.15 K (kcal/mol): -1629.153298507
Atomization free energy at 298.15 K (kcal/mol): -1503.7004442091