Molecule SMILES: OC1(COC2CC12)C#C
Rotational constants A, B, C (GHz): 2.74333, 1.44246, 1.32688
Dipole moment mu (Debye): 2.0104
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1033.9198
Zero-point vibrational energy (Hartree): 0.134752
Internal energy at 0 K (Hartree): -421.766671
Internal energy at 298.15 K (Hartree): -421.75844
Enthalpy at 298.15 K (Hartree): -421.757496
Free energy at 298.15 K (Hartree): -421.799166
Heat capacity at 298.15 K (cal/mol K): 32.187
Atomization energy at 0 K (kcal/mol): -1699.247308825
Atomization energy at 298.15 K (kcal/mol): -1709.192071457
Atomization enthalpy at 298.15 K (kcal/mol): -1718.674987465
Atomization free energy at 298.15 K (kcal/mol): -1583.498253703