Molecule SMILES: OC12CCC1(OC2)C#C
Rotational constants A, B, C (GHz): 2.35224, 1.50316, 1.45396
Dipole moment mu (Debye): 2.5344
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1023.7069
Zero-point vibrational energy (Hartree): 0.133826
Internal energy at 0 K (Hartree): -421.755152
Internal energy at 298.15 K (Hartree): -421.746658
Enthalpy at 298.15 K (Hartree): -421.745713
Free energy at 298.15 K (Hartree): -421.788176
Heat capacity at 298.15 K (cal/mol K): 32.568
Atomization energy at 0 K (kcal/mol): -1692.0190326541
Atomization energy at 298.15 K (kcal/mol): -1701.798760419
Atomization enthalpy at 298.15 K (kcal/mol): -1711.281048918
Atomization free energy at 298.15 K (kcal/mol): -1576.6019297931