Molecule SMILES: C#CC1C2C3CC2C13
Rotational constants A, B, C (GHz): 6.50423, 1.50437, 1.43999
Dipole moment mu (Debye): 0.7361
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 890.9711
Zero-point vibrational energy (Hartree): 0.130744
Internal energy at 0 K (Hartree): -309.355596
Internal energy at 298.15 K (Hartree): -309.349165
Enthalpy at 298.15 K (Hartree): -309.348221
Free energy at 298.15 K (Hartree): -309.385952
Heat capacity at 298.15 K (cal/mol K): 25.923
Atomization energy at 0 K (kcal/mol): -1618.493803124
Atomization energy at 298.15 K (kcal/mol): -1628.6801567211
Atomization enthalpy at 298.15 K (kcal/mol): -1637.570704233
Atomization free energy at 298.15 K (kcal/mol): -1511.041672