Molecule SMILES: C1NC11CCOC=NC1
Rotational constants A, B, C (GHz): 2.88722, 1.49415, 1.15241
Dipole moment mu (Debye): 1.6307
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1091.3709
Zero-point vibrational energy (Hartree): 0.161816
Internal energy at 0 K (Hartree): -419.18419
Internal energy at 298.15 K (Hartree): -419.176276
Enthalpy at 298.15 K (Hartree): -419.175332
Free energy at 298.15 K (Hartree): -419.216908
Heat capacity at 298.15 K (cal/mol K): 30.457
Atomization energy at 0 K (kcal/mol): -1800.026509243
Atomization energy at 298.15 K (kcal/mol): -1811.946670207
Atomization enthalpy at 298.15 K (kcal/mol): -1822.615578225
Atomization free energy at 298.15 K (kcal/mol): -1670.68623669