Molecule SMILES: CC(C#C)C1C2CC1C2
Rotational constants A, B, C (GHz): 2.98325, 1.15784, 0.9842
Dipole moment mu (Debye): 0.6508
Isotropic polarizability alpha (Bohr^3): 88.87
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1292.0678
Zero-point vibrational energy (Hartree): 0.182212
Internal energy at 0 K (Hartree): -349.870115
Internal energy at 298.15 K (Hartree): -349.86135
Enthalpy at 298.15 K (Hartree): -349.860406
Free energy at 298.15 K (Hartree): -349.903879
Heat capacity at 298.15 K (cal/mol K): 34.199
Atomization energy at 0 K (kcal/mol): -2036.825815519
Atomization energy at 298.15 K (kcal/mol): -2049.9909543391
Atomization enthalpy at 298.15 K (kcal/mol): -2061.845854367
Atomization free energy at 298.15 K (kcal/mol): -1895.6431931181