Molecule SMILES: OC1(C#C)C2CC1C2
Rotational constants A, B, C (GHz): 3.7837, 2.00096, 1.55055
Dipole moment mu (Debye): 1.1042
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 836.7539
Zero-point vibrational energy (Hartree): 0.129837
Internal energy at 0 K (Hartree): -346.511987
Internal energy at 298.15 K (Hartree): -346.504825
Enthalpy at 298.15 K (Hartree): -346.503881
Free energy at 298.15 K (Hartree): -346.542838
Heat capacity at 298.15 K (cal/mol K): 28.625
Atomization energy at 0 K (kcal/mol): -1579.95471038
Atomization energy at 298.15 K (kcal/mol): -1589.681727389
Atomization enthalpy at 298.15 K (kcal/mol): -1598.572274901
Atomization free energy at 298.15 K (kcal/mol): -1472.557172539