Molecule SMILES: C1C2OC1C21COC=N1
Rotational constants A, B, C (GHz): 4.11152, 1.45455, 1.22392
Dipole moment mu (Debye): 2.9846
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 989.1889
Zero-point vibrational energy (Hartree): 0.125494
Internal energy at 0 K (Hartree): -437.816049
Internal energy at 298.15 K (Hartree): -437.809378
Enthalpy at 298.15 K (Hartree): -437.808433
Free energy at 298.15 K (Hartree): -437.847256
Heat capacity at 298.15 K (cal/mol K): 26.331
Atomization energy at 0 K (kcal/mol): -1581.6282768831
Atomization energy at 298.15 K (kcal/mol): -1591.6627733021
Atomization enthalpy at 298.15 K (kcal/mol): -1600.552065796
Atomization free energy at 298.15 K (kcal/mol): -1471.4483641361