Molecule SMILES: N#CC1COC1C1CO1
Rotational constants A, B, C (GHz): 2.46185, 1.58902, 1.1513
Dipole moment mu (Debye): 3.8524
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1060.4868
Zero-point vibrational energy (Hartree): 0.124281
Internal energy at 0 K (Hartree): -437.846817
Internal energy at 298.15 K (Hartree): -437.838759
Enthalpy at 298.15 K (Hartree): -437.837815
Free energy at 298.15 K (Hartree): -437.880119
Heat capacity at 298.15 K (cal/mol K): 28.94
Atomization energy at 0 K (kcal/mol): -1600.935473795
Atomization energy at 298.15 K (kcal/mol): -1610.099615231
Atomization enthalpy at 298.15 K (kcal/mol): -1618.989535234
Atomization free energy at 298.15 K (kcal/mol): -1492.070192403