Molecule SMILES: CC1(O)C2NC(=N)OC12
Rotational constants A, B, C (GHz): 3.64073, 1.2576, 1.21324
Dipole moment mu (Debye): 2.9977
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1070.1516
Zero-point vibrational energy (Hartree): 0.135875
Internal energy at 0 K (Hartree): -455.139703
Internal energy at 298.15 K (Hartree): -455.131447
Enthalpy at 298.15 K (Hartree): -455.130503
Free energy at 298.15 K (Hartree): -455.172146
Heat capacity at 298.15 K (cal/mol K): 32.036
Atomization energy at 0 K (kcal/mol): -1635.777283511
Atomization energy at 298.15 K (kcal/mol): -1645.7051034
Atomization enthalpy at 298.15 K (kcal/mol): -1655.188019408
Atomization free energy at 298.15 K (kcal/mol): -1519.3793840831