Molecule SMILES: C#CC12OC3CC1C2C3
Rotational constants A, B, C (GHz): 3.79949, 1.40771, 1.39712
Dipole moment mu (Debye): 1.9217
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 987.6143
Zero-point vibrational energy (Hartree): 0.137588
Internal energy at 0 K (Hartree): -384.65668
Internal energy at 298.15 K (Hartree): -384.649893
Enthalpy at 298.15 K (Hartree): -384.648948
Free energy at 298.15 K (Hartree): -384.687577
Heat capacity at 298.15 K (cal/mol K): 28.378
Atomization energy at 0 K (kcal/mol): -1766.902819169
Atomization energy at 298.15 K (kcal/mol): -1777.754332306
Atomization enthalpy at 298.15 K (kcal/mol): -1787.236620805
Atomization free energy at 298.15 K (kcal/mol): -1650.407028337