Molecule SMILES: OC1CC2(OCC12)C#C
Rotational constants A, B, C (GHz): 3.45604, 1.30915, 1.12514
Dipole moment mu (Debye): 1.1853
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1094.3629
Zero-point vibrational energy (Hartree): 0.134605
Internal energy at 0 K (Hartree): -421.748697
Internal energy at 298.15 K (Hartree): -421.740432
Enthalpy at 298.15 K (Hartree): -421.739488
Free energy at 298.15 K (Hartree): -421.781983
Heat capacity at 298.15 K (cal/mol K): 31.78
Atomization energy at 0 K (kcal/mol): -1687.968462059
Atomization energy at 298.15 K (kcal/mol): -1697.8918893851
Atomization enthalpy at 298.15 K (kcal/mol): -1707.374805393
Atomization free energy at 298.15 K (kcal/mol): -1572.715766556