Molecule SMILES: CC1(C#C)C2C3CC2C13
Rotational constants A, B, C (GHz): 3.33254, 1.46171, 1.17092
Dipole moment mu (Debye): 0.6248
Isotropic polarizability alpha (Bohr^3): 86.02
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1090.6235
Zero-point vibrational energy (Hartree): 0.158261
Internal energy at 0 K (Hartree): -348.646802
Internal energy at 298.15 K (Hartree): -348.638852
Enthalpy at 298.15 K (Hartree): -348.637908
Free energy at 298.15 K (Hartree): -348.678763
Heat capacity at 298.15 K (cal/mol K): 32.122
Atomization energy at 0 K (kcal/mol): -1897.037518116
Atomization energy at 298.15 K (kcal/mol): -1908.9369712831
Atomization enthalpy at 298.15 K (kcal/mol): -1919.605879301
Atomization free energy at 298.15 K (kcal/mol): -1768.0944587601