Molecule SMILES: OC12CC3CC1C23C#C
Rotational constants A, B, C (GHz): 2.46696, 1.6552, 1.29147
Dipole moment mu (Debye): 1.9916
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1031.1227
Zero-point vibrational energy (Hartree): 0.135189
Internal energy at 0 K (Hartree): -384.604222
Internal energy at 298.15 K (Hartree): -384.59634
Enthalpy at 298.15 K (Hartree): -384.595396
Free energy at 298.15 K (Hartree): -384.636222
Heat capacity at 298.15 K (cal/mol K): 31.454
Atomization energy at 0 K (kcal/mol): -1733.984952047
Atomization energy at 298.15 K (kcal/mol): -1744.1493428291
Atomization enthalpy at 298.15 K (kcal/mol): -1753.632258837
Atomization free energy at 298.15 K (kcal/mol): -1618.181303642