Molecule SMILES: C1C2CN1CCOC=N2
Rotational constants A, B, C (GHz): 2.31259, 2.12732, 1.39388
Dipole moment mu (Debye): 1.4369
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 964.821
Zero-point vibrational energy (Hartree): 0.162196
Internal energy at 0 K (Hartree): -419.164839
Internal energy at 298.15 K (Hartree): -419.157513
Enthalpy at 298.15 K (Hartree): -419.156569
Free energy at 298.15 K (Hartree): -419.196367
Heat capacity at 298.15 K (cal/mol K): 29.239
Atomization energy at 0 K (kcal/mol): -1787.883582584
Atomization energy at 298.15 K (kcal/mol): -1800.1727188401
Atomization enthalpy at 298.15 K (kcal/mol): -1810.841626858
Atomization free energy at 298.15 K (kcal/mol): -1657.796574321