Molecule SMILES: O=CC1C2CC1(C2)C#C
Rotational constants A, B, C (GHz): 2.21012, 1.47705, 1.05213
Dipole moment mu (Debye): 2.9249
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1160.2229
Zero-point vibrational energy (Hartree): 0.134955
Internal energy at 0 K (Hartree): -384.611071
Internal energy at 298.15 K (Hartree): -384.60297
Enthalpy at 298.15 K (Hartree): -384.602026
Free energy at 298.15 K (Hartree): -384.644146
Heat capacity at 298.15 K (cal/mol K): 30.959
Atomization energy at 0 K (kcal/mol): -1738.282761188
Atomization energy at 298.15 K (kcal/mol): -1748.3097274991
Atomization enthalpy at 298.15 K (kcal/mol): -1757.792643507
Atomization free energy at 298.15 K (kcal/mol): -1623.1536849581