Molecule SMILES: N#CC12OC1CC21CO1
Rotational constants A, B, C (GHz): 2.43413, 1.74433, 1.21212
Dipole moment mu (Debye): 4.2708
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2817
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 997.8417
Zero-point vibrational energy (Hartree): 0.099716
Internal energy at 0 K (Hartree): -436.622942
Internal energy at 298.15 K (Hartree): -436.615517
Enthalpy at 298.15 K (Hartree): -436.614572
Free energy at 298.15 K (Hartree): -436.655021
Heat capacity at 298.15 K (cal/mol K): 27.807
Atomization energy at 0 K (kcal/mol): -1460.7945163341
Atomization energy at 298.15 K (kcal/mol): -1468.578765479
Atomization enthalpy at 298.15 K (kcal/mol): -1476.282065963
Atomization free energy at 298.15 K (kcal/mol): -1364.532753207