Molecule SMILES: O=C1CC2(CC2C#C)C1
Rotational constants A, B, C (GHz): 3.43412, 1.05293, 0.90465
Dipole moment mu (Debye): 2.5103
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1280.3082
Zero-point vibrational energy (Hartree): 0.133217
Internal energy at 0 K (Hartree): -384.65013
Internal energy at 298.15 K (Hartree): -384.641574
Enthalpy at 298.15 K (Hartree): -384.64063
Free energy at 298.15 K (Hartree): -384.683871
Heat capacity at 298.15 K (cal/mol K): 32.585
Atomization energy at 0 K (kcal/mol): -1762.792635219
Atomization energy at 298.15 K (kcal/mol): -1772.534084935
Atomization enthalpy at 298.15 K (kcal/mol): -1782.017000943
Atomization free energy at 298.15 K (kcal/mol): -1648.081479983