Molecule SMILES: OCC1CN2CC12C#C
Rotational constants A, B, C (GHz): 2.63822, 1.21099, 0.96412
Dipole moment mu (Debye): 2.6942
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1249.9449
Zero-point vibrational energy (Hartree): 0.146288
Internal energy at 0 K (Hartree): -401.857547
Internal energy at 298.15 K (Hartree): -401.848618
Enthalpy at 298.15 K (Hartree): -401.847674
Free energy at 298.15 K (Hartree): -401.891337
Heat capacity at 298.15 K (cal/mol K): 33.512
Atomization energy at 0 K (kcal/mol): -1744.001878214
Atomization energy at 298.15 K (kcal/mol): -1754.397192308
Atomization enthalpy at 298.15 K (kcal/mol): -1764.473104321
Atomization free energy at 298.15 K (kcal/mol): -1622.3278831141