Molecule SMILES: C#CCC1C2CC1C2
Rotational constants A, B, C (GHz): 5.31373, 1.24256, 1.19995
Dipole moment mu (Debye): 0.7147
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1059.5011
Zero-point vibrational energy (Hartree): 0.154311
Internal energy at 0 K (Hartree): -310.580761
Internal energy at 298.15 K (Hartree): -310.573481
Enthalpy at 298.15 K (Hartree): -310.572537
Free energy at 298.15 K (Hartree): -310.612576
Heat capacity at 298.15 K (cal/mol K): 28.577
Atomization energy at 0 K (kcal/mol): -1759.444247195
Atomization energy at 298.15 K (kcal/mol): -1770.8749511391
Atomization enthalpy at 298.15 K (kcal/mol): -1780.951490661
Atomization free energy at 298.15 K (kcal/mol): -1639.53668993