Molecule SMILES: OC12C3CC3C1C2C#C
Rotational constants A, B, C (GHz): 2.44922, 1.62686, 1.21966
Dipole moment mu (Debye): 0.8471
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1052.4163
Zero-point vibrational energy (Hartree): 0.134015
Internal energy at 0 K (Hartree): -384.569578
Internal energy at 298.15 K (Hartree): -384.561516
Enthalpy at 298.15 K (Hartree): -384.560572
Free energy at 298.15 K (Hartree): -384.60164
Heat capacity at 298.15 K (cal/mol K): 32.435
Atomization energy at 0 K (kcal/mol): -1712.245530251
Atomization energy at 298.15 K (kcal/mol): -1722.296969413
Atomization enthalpy at 298.15 K (kcal/mol): -1731.779885421
Atomization free energy at 298.15 K (kcal/mol): -1596.480787404