Molecule SMILES: C#CCC1CC=CC1
Rotational constants A, B, C (GHz): 4.92013, 1.27834, 1.12496
Dipole moment mu (Debye): 0.6754
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1078.1791
Zero-point vibrational energy (Hartree): 0.153974
Internal energy at 0 K (Hartree): -310.649979
Internal energy at 298.15 K (Hartree): -310.642164
Enthalpy at 298.15 K (Hartree): -310.64122
Free energy at 298.15 K (Hartree): -310.682343
Heat capacity at 298.15 K (cal/mol K): 29.742
Atomization energy at 0 K (kcal/mol): -1802.879165157
Atomization energy at 298.15 K (kcal/mol): -1813.974151786
Atomization enthalpy at 298.15 K (kcal/mol): -1824.050691308
Atomization free energy at 298.15 K (kcal/mol): -1683.316110333