Molecule SMILES: C#CC12C3C4C3C1CC24
Rotational constants A, B, C (GHz): 3.43691, 1.6245, 1.4306
Dipole moment mu (Debye): 0.7504
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 948.2104
Zero-point vibrational energy (Hartree): 0.136723
Internal energy at 0 K (Hartree): -347.44934
Internal energy at 298.15 K (Hartree): -347.442635
Enthalpy at 298.15 K (Hartree): -347.441691
Free energy at 298.15 K (Hartree): -347.480126
Heat capacity at 298.15 K (cal/mol K): 28.284
Atomization energy at 0 K (kcal/mol): -1773.470955872
Atomization energy at 298.15 K (kcal/mol): -1784.3745522561
Atomization enthalpy at 298.15 K (kcal/mol): -1793.857468264
Atomization free energy at 298.15 K (kcal/mol): -1657.161535213