Molecule SMILES: OC(C#C)C1C2CCC12
Rotational constants A, B, C (GHz): 3.01736, 1.15796, 0.99917
Dipole moment mu (Debye): 1.5667
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1245.9523
Zero-point vibrational energy (Hartree): 0.158264
Internal energy at 0 K (Hartree): -385.812927
Internal energy at 298.15 K (Hartree): -385.804014
Enthalpy at 298.15 K (Hartree): -385.803069
Free energy at 298.15 K (Hartree): -385.847179
Heat capacity at 298.15 K (cal/mol K): 33.858
Atomization energy at 0 K (kcal/mol): -1864.6065979781
Atomization energy at 298.15 K (kcal/mol): -1875.9011324691
Atomization enthalpy at 298.15 K (kcal/mol): -1886.569412978
Atomization free energy at 298.15 K (kcal/mol): -1736.8451380691