Molecule SMILES: CC1CC2C1C2(O)C#C
Rotational constants A, B, C (GHz): 3.71304, 1.07703, 1.01132
Dipole moment mu (Debye): 1.1127
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1259.6792
Zero-point vibrational energy (Hartree): 0.157173
Internal energy at 0 K (Hartree): -385.824471
Internal energy at 298.15 K (Hartree): -385.815461
Enthalpy at 298.15 K (Hartree): -385.814517
Free energy at 298.15 K (Hartree): -385.857588
Heat capacity at 298.15 K (cal/mol K): 35.073
Atomization energy at 0 K (kcal/mol): -1871.8505618741
Atomization energy at 298.15 K (kcal/mol): -1883.0842279921
Atomization enthalpy at 298.15 K (kcal/mol): -1893.75313601
Atomization free energy at 298.15 K (kcal/mol): -1743.3768792501