Molecule SMILES: OC1CN2CCC12C#C
Rotational constants A, B, C (GHz): 2.21161, 1.63706, 1.29134
Dipole moment mu (Debye): 1.7805
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1063.7697
Zero-point vibrational energy (Hartree): 0.146516
Internal energy at 0 K (Hartree): -401.860388
Internal energy at 298.15 K (Hartree): -401.851748
Enthalpy at 298.15 K (Hartree): -401.850804
Free energy at 298.15 K (Hartree): -401.89374
Heat capacity at 298.15 K (cal/mol K): 32.902
Atomization energy at 0 K (kcal/mol): -1745.784631283
Atomization energy at 298.15 K (kcal/mol): -1756.361295478
Atomization enthalpy at 298.15 K (kcal/mol): -1766.437207491
Atomization free energy at 298.15 K (kcal/mol): -1623.835787241