Molecule SMILES: OC1CC2(CC1C2)C#C
Rotational constants A, B, C (GHz): 3.64878, 1.19571, 1.09601
Dipole moment mu (Debye): 1.2048
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0476
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1154.4604
Zero-point vibrational energy (Hartree): 0.159751
Internal energy at 0 K (Hartree): -385.847341
Internal energy at 298.15 K (Hartree): -385.839274
Enthalpy at 298.15 K (Hartree): -385.83833
Free energy at 298.15 K (Hartree): -385.87951
Heat capacity at 298.15 K (cal/mol K): 32.666
Atomization energy at 0 K (kcal/mol): -1886.201692704
Atomization energy at 298.15 K (kcal/mol): -1898.0270998091
Atomization enthalpy at 298.15 K (kcal/mol): -1908.696007827
Atomization free energy at 298.15 K (kcal/mol): -1757.1331315481