Molecule SMILES: N#CC1OC2CC1CO2
Rotational constants A, B, C (GHz): 3.2536, 1.49848, 1.40595
Dipole moment mu (Debye): 4.8729
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 953.7444
Zero-point vibrational energy (Hartree): 0.127103
Internal energy at 0 K (Hartree): -437.899482
Internal energy at 298.15 K (Hartree): -437.892716
Enthalpy at 298.15 K (Hartree): -437.891772
Free energy at 298.15 K (Hartree): -437.930804
Heat capacity at 298.15 K (cal/mol K): 26.544
Atomization energy at 0 K (kcal/mol): -1633.98323528
Atomization energy at 298.15 K (kcal/mol): -1643.958118344
Atomization enthalpy at 298.15 K (kcal/mol): -1652.848038347
Atomization free energy at 298.15 K (kcal/mol): -1523.875486068