Molecule SMILES: C1COC(=N1)N2CC2
Rotational constants A, B, C (GHz): 5.47585, 1.53571, 1.28737
Dipole moment mu (Debye): 1.5647
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 949.3762
Zero-point vibrational energy (Hartree): 0.13249
Internal energy at 0 K (Hartree): -379.908376
Internal energy at 298.15 K (Hartree): -379.9012
Enthalpy at 298.15 K (Hartree): -379.900256
Free energy at 298.15 K (Hartree): -379.940649
Heat capacity at 298.15 K (cal/mol K): 25.546
Atomization energy at 0 K (kcal/mol): -1531.141412779
Atomization energy at 298.15 K (kcal/mol): -1540.858389644
Atomization enthalpy at 298.15 K (kcal/mol): -1549.748937156
Atomization free energy at 298.15 K (kcal/mol): -1424.019978898