Molecule SMILES: CC1OC2C(=N)NC12C
Rotational constants A, B, C (GHz): 2.29149, 1.60233, 1.3094
Dipole moment mu (Debye): 4.279
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1081.155
Zero-point vibrational energy (Hartree): 0.158498
Internal energy at 0 K (Hartree): -419.183723
Internal energy at 298.15 K (Hartree): -419.17499
Enthalpy at 298.15 K (Hartree): -419.174046
Free energy at 298.15 K (Hartree): -419.21673
Heat capacity at 298.15 K (cal/mol K): 33.49
Atomization energy at 0 K (kcal/mol): -1799.73346254
Atomization energy at 298.15 K (kcal/mol): -1811.139693633
Atomization enthalpy at 298.15 K (kcal/mol): -1821.808601651
Atomization free energy at 298.15 K (kcal/mol): -1670.5745400881