Molecule SMILES: OC1CC2(CC2)C1C#C
Rotational constants A, B, C (GHz): 2.38625, 1.47763, 1.05958
Dipole moment mu (Debye): 1.4431
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1173.0965
Zero-point vibrational energy (Hartree): 0.15769
Internal energy at 0 K (Hartree): -385.828536
Internal energy at 298.15 K (Hartree): -385.819656
Enthalpy at 298.15 K (Hartree): -385.818712
Free energy at 298.15 K (Hartree): -385.861965
Heat capacity at 298.15 K (cal/mol K): 34.493
Atomization energy at 0 K (kcal/mol): -1874.401385959
Atomization energy at 298.15 K (kcal/mol): -1885.716628247
Atomization enthalpy at 298.15 K (kcal/mol): -1896.385536265
Atomization free energy at 298.15 K (kcal/mol): -1746.123486143