Molecule SMILES: OCC#CC12CCC1N2
Rotational constants A, B, C (GHz): 5.0972, 0.67655, 0.65582
Dipole moment mu (Debye): 2.2348
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1738.2448
Zero-point vibrational energy (Hartree): 0.147474
Internal energy at 0 K (Hartree): -401.868857
Internal energy at 298.15 K (Hartree): -401.859851
Enthalpy at 298.15 K (Hartree): -401.858907
Free energy at 298.15 K (Hartree): -401.904323
Heat capacity at 298.15 K (cal/mol K): 32.581
Atomization energy at 0 K (kcal/mol): -1751.0990050041
Atomization energy at 298.15 K (kcal/mol): -1761.4460009051
Atomization enthalpy at 298.15 K (kcal/mol): -1771.521912918
Atomization free energy at 298.15 K (kcal/mol): -1630.4767149881