Molecule SMILES: CC(C#C)C1CC2CC12
Rotational constants A, B, C (GHz): 2.7804, 1.22148, 0.95318
Dipole moment mu (Debye): 0.7205
Isotropic polarizability alpha (Bohr^3): 87.76
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1295.8959
Zero-point vibrational energy (Hartree): 0.181643
Internal energy at 0 K (Hartree): -349.893816
Internal energy at 298.15 K (Hartree): -349.884711
Enthalpy at 298.15 K (Hartree): -349.883767
Free energy at 298.15 K (Hartree): -349.927629
Heat capacity at 298.15 K (cal/mol K): 35.232
Atomization energy at 0 K (kcal/mol): -2051.6984063281
Atomization energy at 298.15 K (kcal/mol): -2064.6501920881
Atomization enthalpy at 298.15 K (kcal/mol): -2076.505092116
Atomization free energy at 298.15 K (kcal/mol): -1910.5465318681