Molecule SMILES: N#CC1OC2CCC2O1
Rotational constants A, B, C (GHz): 2.62884, 1.64242, 1.48889
Dipole moment mu (Debye): 3.6794
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2849
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 947.3689
Zero-point vibrational energy (Hartree): 0.12546
Internal energy at 0 K (Hartree): -437.879243
Internal energy at 298.15 K (Hartree): -437.87189
Enthalpy at 298.15 K (Hartree): -437.870945
Free energy at 298.15 K (Hartree): -437.911489
Heat capacity at 298.15 K (cal/mol K): 27.705
Atomization energy at 0 K (kcal/mol): -1621.283080629
Atomization energy at 298.15 K (kcal/mol): -1630.88961591
Atomization enthalpy at 298.15 K (kcal/mol): -1639.778908404
Atomization free energy at 298.15 K (kcal/mol): -1511.755149733