Molecule SMILES: OC12C3CC1C(=N)OC23
Rotational constants A, B, C (GHz): 2.97077, 1.55894, 1.49515
Dipole moment mu (Debye): 2.2345
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 943.0296
Zero-point vibrational energy (Hartree): 0.125777
Internal energy at 0 K (Hartree): -437.859073
Internal energy at 298.15 K (Hartree): -437.85212
Enthalpy at 298.15 K (Hartree): -437.851176
Free energy at 298.15 K (Hartree): -437.890178
Heat capacity at 298.15 K (cal/mol K): 28.116
Atomization energy at 0 K (kcal/mol): -1608.6262240991
Atomization energy at 298.15 K (kcal/mol): -1618.48376298
Atomization enthalpy at 298.15 K (kcal/mol): -1627.373682983
Atomization free energy at 298.15 K (kcal/mol): -1498.3823054341