Molecule SMILES: OCC#CC1C2CC1C2
Rotational constants A, B, C (GHz): 5.20158, 0.70341, 0.68003
Dipole moment mu (Debye): 1.2185
Isotropic polarizability alpha (Bohr^3): 87.23
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1697.6955
Zero-point vibrational energy (Hartree): 0.159329
Internal energy at 0 K (Hartree): -385.798178
Internal energy at 298.15 K (Hartree): -385.789375
Enthalpy at 298.15 K (Hartree): -385.788431
Free energy at 298.15 K (Hartree): -385.83416
Heat capacity at 298.15 K (cal/mol K): 32.156
Atomization energy at 0 K (kcal/mol): -1855.3514677371
Atomization energy at 298.15 K (kcal/mol): -1866.7150282181
Atomization enthalpy at 298.15 K (kcal/mol): -1877.383936236
Atomization free energy at 298.15 K (kcal/mol): -1728.6755983981