Molecule SMILES: OC(C#C)C1C2CC1C2
Rotational constants A, B, C (GHz): 3.10858, 1.14918, 0.98768
Dipole moment mu (Debye): 1.3999
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1249.9606
Zero-point vibrational energy (Hartree): 0.158686
Internal energy at 0 K (Hartree): -385.791452
Internal energy at 298.15 K (Hartree): -385.782919
Enthalpy at 298.15 K (Hartree): -385.781975
Free energy at 298.15 K (Hartree): -385.825057
Heat capacity at 298.15 K (cal/mol K): 32.931
Atomization energy at 0 K (kcal/mol): -1851.130842203
Atomization energy at 298.15 K (kcal/mol): -1862.663830114
Atomization enthalpy at 298.15 K (kcal/mol): -1873.332738132
Atomization free energy at 298.15 K (kcal/mol): -1722.9633839711