Molecule SMILES: OCC1C2CC(C#C)C12
Rotational constants A, B, C (GHz): 2.30432, 1.36498, 1.04241
Dipole moment mu (Debye): 0.5816
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1203.783
Zero-point vibrational energy (Hartree): 0.158448
Internal energy at 0 K (Hartree): -385.813457
Internal energy at 298.15 K (Hartree): -385.804534
Enthalpy at 298.15 K (Hartree): -385.80359
Free energy at 298.15 K (Hartree): -385.84732
Heat capacity at 298.15 K (cal/mol K): 33.871
Atomization energy at 0 K (kcal/mol): -1864.9391777481
Atomization energy at 298.15 K (kcal/mol): -1876.227437149
Atomization enthalpy at 298.15 K (kcal/mol): -1886.896345167
Atomization free energy at 298.15 K (kcal/mol): -1736.933616838