Molecule SMILES: CC1OC(=N)C2NC12
Rotational constants A, B, C (GHz): 3.56959, 2.07961, 1.5091
Dipole moment mu (Debye): 3.7107
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 848.8032
Zero-point vibrational energy (Hartree): 0.132298
Internal energy at 0 K (Hartree): -379.916605
Internal energy at 298.15 K (Hartree): -379.909712
Enthalpy at 298.15 K (Hartree): -379.908767
Free energy at 298.15 K (Hartree): -379.947554
Heat capacity at 298.15 K (cal/mol K): 26.638
Atomization energy at 0 K (kcal/mol): -1536.30518434
Atomization energy at 298.15 K (kcal/mol): -1546.199746252
Atomization enthalpy at 298.15 K (kcal/mol): -1555.089666255
Atomization free energy at 298.15 K (kcal/mol): -1428.352928543