Molecule SMILES: C#CC#CC1CC1
Rotational constants A, B, C (GHz): 14.26387, 1.04149, 1.03219
Dipole moment mu (Debye): 1.5218
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1102.2877
Zero-point vibrational energy (Hartree): 0.100641
Internal energy at 0 K (Hartree): -270.117027
Internal energy at 298.15 K (Hartree): -270.109946
Enthalpy at 298.15 K (Hartree): -270.109002
Free energy at 298.15 K (Hartree): -270.1481
Heat capacity at 298.15 K (cal/mol K): 25.782
Atomization energy at 0 K (kcal/mol): -1372.980279365
Atomization energy at 298.15 K (kcal/mol): -1380.092466371
Atomization enthalpy at 298.15 K (kcal/mol): -1387.204653377
Atomization free energy at 298.15 K (kcal/mol): -1288.476152371