Molecule SMILES: CC1(O)C2NC(=N)C12O
Rotational constants A, B, C (GHz): 2.6146, 1.53442, 1.24473
Dipole moment mu (Debye): 2.6922
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1046.8029
Zero-point vibrational energy (Hartree): 0.133479
Internal energy at 0 K (Hartree): -455.093355
Internal energy at 298.15 K (Hartree): -455.084223
Enthalpy at 298.15 K (Hartree): -455.083279
Free energy at 298.15 K (Hartree): -455.126517
Heat capacity at 298.15 K (cal/mol K): 34.741
Atomization energy at 0 K (kcal/mol): -1606.693496379
Atomization energy at 298.15 K (kcal/mol): -1616.0716183841
Atomization enthalpy at 298.15 K (kcal/mol): -1625.5545343921
Atomization free energy at 298.15 K (kcal/mol): -1490.746775922