Molecule SMILES: CC1C2OC(=N)C(O)C12
Rotational constants A, B, C (GHz): 2.32935, 1.7081, 1.44135
Dipole moment mu (Debye): 2.2455
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 997.9572
Zero-point vibrational energy (Hartree): 0.148452
Internal energy at 0 K (Hartree): -439.085004
Internal energy at 298.15 K (Hartree): -439.076839
Enthalpy at 298.15 K (Hartree): -439.075895
Free energy at 298.15 K (Hartree): -439.117612
Heat capacity at 298.15 K (cal/mol K): 31.413
Atomization energy at 0 K (kcal/mol): -1750.0573400641
Atomization energy at 298.15 K (kcal/mol): -1760.931443525
Atomization enthalpy at 298.15 K (kcal/mol): -1771.007355538
Atomization free energy at 298.15 K (kcal/mol): -1627.385605654