Molecule SMILES: O=C1CCC1C#CC#C
Rotational constants A, B, C (GHz): 4.2467, 0.74971, 0.66729
Dipole moment mu (Debye): 2.8695
Isotropic polarizability alpha (Bohr^3): 91.24
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1621.3447
Zero-point vibrational energy (Hartree): 0.110124
Internal energy at 0 K (Hartree): -383.443217
Internal energy at 298.15 K (Hartree): -383.434452
Enthalpy at 298.15 K (Hartree): -383.433508
Free energy at 298.15 K (Hartree): -383.477543
Heat capacity at 298.15 K (cal/mol K): 31.795
Atomization energy at 0 K (kcal/mol): -1633.2954854161
Atomization energy at 298.15 K (kcal/mol): -1641.1286802631
Atomization enthalpy at 298.15 K (kcal/mol): -1649.425604261
Atomization free energy at 298.15 K (kcal/mol): -1532.322384717