Molecule SMILES: OCC1(CC2CC12)C#C
Rotational constants A, B, C (GHz): 2.45198, 1.44626, 1.13048
Dipole moment mu (Debye): 1.6194
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1143.5344
Zero-point vibrational energy (Hartree): 0.158225
Internal energy at 0 K (Hartree): -385.818092
Internal energy at 298.15 K (Hartree): -385.809319
Enthalpy at 298.15 K (Hartree): -385.808375
Free energy at 298.15 K (Hartree): -385.851224
Heat capacity at 298.15 K (cal/mol K): 34.154
Atomization energy at 0 K (kcal/mol): -1867.847681963
Atomization energy at 298.15 K (kcal/mol): -1879.2300677141
Atomization enthalpy at 298.15 K (kcal/mol): -1889.898975732
Atomization free energy at 298.15 K (kcal/mol): -1739.3834119741