Molecule SMILES: N#CC1COCCN1
Rotational constants A, B, C (GHz): 4.55207, 1.47584, 1.19026
Dipole moment mu (Debye): 3.7437
Isotropic polarizability alpha (Bohr^3): 65.46
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 975.076
Zero-point vibrational energy (Hartree): 0.133169
Internal energy at 0 K (Hartree): -379.922945
Internal energy at 298.15 K (Hartree): -379.915858
Enthalpy at 298.15 K (Hartree): -379.914914
Free energy at 298.15 K (Hartree): -379.954297
Heat capacity at 298.15 K (cal/mol K): 26.69
Atomization energy at 0 K (kcal/mol): -1540.2835914001
Atomization energy at 298.15 K (kcal/mol): -1550.056416566
Atomization enthalpy at 298.15 K (kcal/mol): -1558.946964078
Atomization free energy at 298.15 K (kcal/mol): -1432.58422173